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

C16H18ClN3O5 — CID 121026988

IUPAC3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCOC(CNC(=O)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O)OC
InChIInChI=1S/C16H18ClN3O5/c1-24-13(25-2)8-18-14(21)11-7-19-16(23)20(15(11)22)9-10-5-3-4-6-12(10)17/h3-7,13H,8-9H2,1-2H3,(H,18,21)(H,19,23)
InChIKeyYVJIOHSQWQKYAV-UHFFFAOYSA-N
MW367.79 g/mol
LogP0.59
Rot. Bonds7

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

3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121026988) has the molecular formula C16H18ClN3O5 and a molecular weight of 367.79 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121026988
Molecular FormulaC16H18ClN3O5
Molecular Weight367.79 g/mol
Exact Mass367.09
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCOC(CNC(=O)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O)OC
InChIInChI=1S/C16H18ClN3O5/c1-24-13(25-2)8-18-14(21)11-7-19-16(23)20(15(11)22)9-10-5-3-4-6-12(10)17/h3-7,13H,8-9H2,1-2H3,(H,18,21)(H,19,23)
InChIKeyYVJIOHSQWQKYAV-UHFFFAOYSA-N
XLogP0.59
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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]-N-[(3-methoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027123
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide
CID 121027252
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-phenyl-1H-pyrimidine-5-carboxamide
CID 121027030
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4-phenylbutan-2-yl)-1H-pyrimidine-5-carboxamide
CID 121027269
3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027149
3-[(2-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027301
3-[(2-chlorophenyl)methyl]-N-(4-methylsulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027254
3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027251
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121027084
3-[(2-chlorophenyl)methyl]-N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027245
3-[(2-chlorophenyl)methyl]-N-(3-fluoro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027099

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121026988) is 3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is COC(CNC(=O)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O)OC.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is YVJIOHSQWQKYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O5/c1-24-13(25-2)8-18-14(21)11-7-19-16(23)20(15(11)22)9-10-5-3-4-6-12(10)17/h3-7,13H,8-9H2,1-2H3,(H,18,21)(H,19,23).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 367.79 g/mol, XLogP of 0.59, 7 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-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).