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

C20H18ClN3O4 — CID 121027252

IUPAC3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCOc1ccccc1)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C20H18ClN3O4/c21-17-9-5-4-6-14(17)13-24-19(26)16(12-23-20(24)27)18(25)22-10-11-28-15-7-2-1-3-8-15/h1-9,12H,10-11,13H2,(H,22,25)(H,23,27)
InChIKeyYHVYVVSZQKGGJX-UHFFFAOYSA-N
MW399.83 g/mol
LogP2.05
Rot. Bonds7

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

3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121027252) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121027252
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCOc1ccccc1)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C20H18ClN3O4/c21-17-9-5-4-6-14(17)13-24-19(26)16(12-23-20(24)27)18(25)22-10-11-28-15-7-2-1-3-8-15/h1-9,12H,10-11,13H2,(H,22,25)(H,23,27)
InChIKeyYHVYVVSZQKGGJX-UHFFFAOYSA-N
XLogP2.05
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027104
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-phenyl-1H-pyrimidine-5-carboxamide
CID 121027030
3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026988
3-[(2-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027123
3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027251
3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026993
3-[(2-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027301
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4-phenylbutan-2-yl)-1H-pyrimidine-5-carboxamide
CID 121027269
3-[(2-chlorophenyl)methyl]-N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027245
N-[2-(4-methoxyphenoxy)ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026209
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-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121027084

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide (CID 121027252) is 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide is O=C(NCCOc1ccccc1)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is YHVYVVSZQKGGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-17-9-5-4-6-14(17)13-24-19(26)16(12-23-20(24)27)18(25)22-10-11-28-15-7-2-1-3-8-15/h1-9,12H,10-11,13H2,(H,22,25)(H,23,27).
What are the key properties of 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 399.83 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).