N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

C19H19N5O3S — CID 136834716

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2ccc(Oc3nc(C)cc(C)n3)cc2)cc(=O)[nH]1
InChIInChI=1S/C19H19N5O3S/c1-11-8-12(2)21-19(20-11)27-14-6-4-13(5-7-14)22-18(26)15-9-17(25)24-16(23-15)10-28-3/h4-9H,10H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyWOCYUVCUZQZKQU-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.08
Rot. Bonds6

About N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136834716) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136834716
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2ccc(Oc3nc(C)cc(C)n3)cc2)cc(=O)[nH]1
InChIInChI=1S/C19H19N5O3S/c1-11-8-12(2)21-19(20-11)27-14-6-4-13(5-7-14)22-18(26)15-9-17(25)24-16(23-15)10-28-3/h4-9H,10H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyWOCYUVCUZQZKQU-UHFFFAOYSA-N
XLogP3.08
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide
CID 136834654
N-(2,4-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705769
N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705753
4-methyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]-N-phenyl-1,3-thiazole-5-carboxamide
CID 136705849
N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834764
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834709
2-(methylsulfanylmethyl)-6-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-4-carboxamide
CID 136834711
2-(methylsulfanylmethyl)-6-oxo-N-pyridin-2-yl-1H-pyrimidine-4-carboxamide
CID 136705864
N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834390
N-(5-chloro-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834611
N-(5-hydroxynaphthalen-1-yl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705736
2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide
CID 136834600

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136834716) is N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is CSCc1nc(C(=O)Nc2ccc(Oc3nc(C)cc(C)n3)cc2)cc(=O)[nH]1.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is WOCYUVCUZQZKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-11-8-12(2)21-19(20-11)27-14-6-4-13(5-7-14)22-18(26)15-9-17(25)24-16(23-15)10-28-3/h4-9H,10H2,1-3H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136834716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).