N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide

C18H17N3O2S — CID 70726574

IUPACN-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(-c2ncc(C(=O)N(C)Cc3ccsc3)c(=O)[nH]2)cc1
InChIInChI=1S/C18H17N3O2S/c1-12-3-5-14(6-4-12)16-19-9-15(17(22)20-16)18(23)21(2)10-13-7-8-24-11-13/h3-9,11H,10H2,1-2H3,(H,19,20,22)
InChIKeyVZKUJMPIXSSGCL-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.08
Rot. Bonds4

About N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide

N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 70726574) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID70726574
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(-c2ncc(C(=O)N(C)Cc3ccsc3)c(=O)[nH]2)cc1
InChIInChI=1S/C18H17N3O2S/c1-12-3-5-14(6-4-12)16-19-9-15(17(22)20-16)18(23)21(2)10-13-7-8-24-11-13/h3-9,11H,10H2,1-2H3,(H,19,20,22)
InChIKeyVZKUJMPIXSSGCL-UHFFFAOYSA-N
XLogP3.08
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 70726574) is N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide is Cc1ccc(-c2ncc(C(=O)N(C)Cc3ccsc3)c(=O)[nH]2)cc1.
What is the InChIKey of N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is VZKUJMPIXSSGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12-3-5-14(6-4-12)16-19-9-15(17(22)20-16)18(23)21(2)10-13-7-8-24-11-13/h3-9,11H,10H2,1-2H3,(H,19,20,22).
What are the key properties of N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylphenyl)-6-oxo-N-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70726574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).