ethyl 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carboxylate

CAS: 76360-82-2

Formula: C9H13N3O2S

SMILES: CCOC(=O)C1=C(NC)N=C(SC)N=C1

IUPAC: ethyl 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carboxylate

InChI: InChI=1S/C9H13N3O2S/c1-4-14-8(13)6-5-11-9(15-3)12-7(6)10-2/h5H,4H2,1-3H3,(H,10,11,12)

Composition: C (47.56%), H (5.77%), N (18.49%), O (14.08%), S (14.11%)

Molar Mass: 227.28

Atom Count: 28

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	227.072847845
Formal Charge	0
FSP3	0.44
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	VDDZMXQAZJMGPK-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	62.71
Topological Polar Surface Area	64.11
Polarizability	22.74
Ring Count	1
Rotatable Bond Count	5

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