N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide

C20H20N4O2S — CID 16821171

IUPACN-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(SCc3cccnc3)n(C)c2=O)cc1C
InChIInChI=1S/C20H20N4O2S/c1-13-6-7-16(9-14(13)2)23-18(25)17-11-22-20(24(3)19(17)26)27-12-15-5-4-8-21-10-15/h4-11H,12H2,1-3H3,(H,23,25)
InChIKeySADIUGLOFDTDQV-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.34
Rot. Bonds5

About N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide

N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide (PubChem CID 16821171) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide
PubChem CID16821171
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(SCc3cccnc3)n(C)c2=O)cc1C
InChIInChI=1S/C20H20N4O2S/c1-13-6-7-16(9-14(13)2)23-18(25)17-11-22-20(24(3)19(17)26)27-12-15-5-4-8-21-10-15/h4-11H,12H2,1-3H3,(H,23,25)
InChIKeySADIUGLOFDTDQV-UHFFFAOYSA-N
XLogP3.34
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide (CID 16821171) is N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2cnc(SCc3cccnc3)n(C)c2=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide?
The InChIKey is SADIUGLOFDTDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13-6-7-16(9-14(13)2)23-18(25)17-11-22-20(24(3)19(17)26)27-12-15-5-4-8-21-10-15/h4-11H,12H2,1-3H3,(H,23,25).
What are the key properties of N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide?
N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 16821171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).