N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C18H17N3O3S — CID 121026068

IUPACN-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(CNC(=O)c2c[nH]c(=O)n(Cc3cccs3)c2=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-12-4-6-13(7-5-12)9-19-16(22)15-10-20-18(24)21(17(15)23)11-14-3-2-8-25-14/h2-8,10H,9,11H2,1H3,(H,19,22)(H,20,24)
InChIKeyWWDSRZKNOKVNGX-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.88
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026068) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121026068
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(CNC(=O)c2c[nH]c(=O)n(Cc3cccs3)c2=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-12-4-6-13(7-5-12)9-19-16(22)15-10-20-18(24)21(17(15)23)11-14-3-2-8-25-14/h2-8,10H,9,11H2,1H3,(H,19,22)(H,20,24)
InChIKeyWWDSRZKNOKVNGX-UHFFFAOYSA-N
XLogP1.88
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 121026312
N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026302
N-[(2-fluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026233
N-(4-ethylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026084
N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025987
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121027396
N-(3-methyl-1,2-oxazol-5-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778401
N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026295
N-[2-(4-methoxyphenoxy)ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026209
N-(5-methyl-1H-pyrazol-3-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026277
N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026219
N-(2-fluorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026025

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121026068) is N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is Cc1ccc(CNC(=O)c2c[nH]c(=O)n(Cc3cccs3)c2=O)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is WWDSRZKNOKVNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-12-4-6-13(7-5-12)9-19-16(22)15-10-20-18(24)21(17(15)23)11-14-3-2-8-25-14/h2-8,10H,9,11H2,1H3,(H,19,22)(H,20,24).
What are the key properties of N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).