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

C17H14ClN5O3 — CID 121027207

IUPAC3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccnc(NC(=O)c2c[nH]c(=O)n(Cc3ccccc3Cl)c2=O)n1
InChIInChI=1S/C17H14ClN5O3/c1-10-6-7-19-16(21-10)22-14(24)12-8-20-17(26)23(15(12)25)9-11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,20,26)(H,19,21,22,24)
InChIKeyGXENBZIYZJRQOP-UHFFFAOYSA-N
MW371.78 g/mol
LogP1.59
Rot. Bonds4

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

3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027207) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121027207
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccnc(NC(=O)c2c[nH]c(=O)n(Cc3ccccc3Cl)c2=O)n1
InChIInChI=1S/C17H14ClN5O3/c1-10-6-7-19-16(21-10)22-14(24)12-8-20-17(26)23(15(12)25)9-11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,20,26)(H,19,21,22,24)
InChIKeyGXENBZIYZJRQOP-UHFFFAOYSA-N
XLogP1.59
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(4,5-dimethyl-1,3-thiazol-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027203
3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027133
3-[(2-chlorophenyl)methyl]-N-(4-methylsulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027254
3-[(2-chlorophenyl)methyl]-N-(3-fluoro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027099
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-1H-pyrimidine-5-carboxamide
CID 121027340
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121027084
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
3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027149
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide
CID 121027252
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4-phenylbutan-2-yl)-1H-pyrimidine-5-carboxamide
CID 121027269

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027207) is 3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is Cc1ccnc(NC(=O)c2c[nH]c(=O)n(Cc3ccccc3Cl)c2=O)n1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is GXENBZIYZJRQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c1-10-6-7-19-16(21-10)22-14(24)12-8-20-17(26)23(15(12)25)9-11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,20,26)(H,19,21,22,24).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 371.78 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).