3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C22H17ClN4O3 — CID 121027133

IUPAC3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2c[nH]c(=O)n(Cc3ccccc3Cl)c2=O)c2ccccc2n1
InChIInChI=1S/C22H17ClN4O3/c1-13-10-19(15-7-3-5-9-18(15)25-13)26-20(28)16-11-24-22(30)27(21(16)29)12-14-6-2-4-8-17(14)23/h2-11H,12H2,1H3,(H,24,30)(H,25,26,28)
InChIKeyUSFLVJRIEZMRKE-UHFFFAOYSA-N
MW420.86 g/mol
LogP3.35
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027133) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121027133
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2c[nH]c(=O)n(Cc3ccccc3Cl)c2=O)c2ccccc2n1
InChIInChI=1S/C22H17ClN4O3/c1-13-10-19(15-7-3-5-9-18(15)25-13)26-20(28)16-11-24-22(30)27(21(16)29)12-14-6-2-4-8-17(14)23/h2-11H,12H2,1H3,(H,24,30)(H,25,26,28)
InChIKeyUSFLVJRIEZMRKE-UHFFFAOYSA-N
XLogP3.35
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-phenyl-1H-pyrimidine-5-carboxamide
CID 121027030
3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027207
3-[(2-chlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027203
3-[(2-chlorophenyl)methyl]-N-(3-fluoro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027099
3-[(2-chlorophenyl)methyl]-N-(4-methylsulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027254
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-1H-pyrimidine-5-carboxamide
CID 121027340
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2-oxopyridine-3-carboxamide
CID 18582557
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4-phenylbutan-2-yl)-1H-pyrimidine-5-carboxamide
CID 121027269
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121027084
1-[(2-fluorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2-oxopyridine-3-carboxamide
CID 7598978
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide
CID 121027174
3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026988

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027133) is 3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is Cc1cc(NC(=O)c2c[nH]c(=O)n(Cc3ccccc3Cl)c2=O)c2ccccc2n1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is USFLVJRIEZMRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-13-10-19(15-7-3-5-9-18(15)25-13)26-20(28)16-11-24-22(30)27(21(16)29)12-14-6-2-4-8-17(14)23/h2-11H,12H2,1H3,(H,24,30)(H,25,26,28).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 420.86 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).