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

C18H18ClN5O3 — CID 121026993

IUPAC3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C18H18ClN5O3/c19-15-5-2-1-4-13(15)11-24-17(26)14(10-22-18(24)27)16(25)21-6-3-8-23-9-7-20-12-23/h1-2,4-5,7,9-10,12H,3,6,8,11H2,(H,21,25)(H,22,27)
InChIKeyZUUUXQGPDUHGKR-UHFFFAOYSA-N
MW387.83 g/mol
LogP1.25
Rot. Bonds7

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

3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121026993) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121026993
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C18H18ClN5O3/c19-15-5-2-1-4-13(15)11-24-17(26)14(10-22-18(24)27)16(25)21-6-3-8-23-9-7-20-12-23/h1-2,4-5,7,9-10,12H,3,6,8,11H2,(H,21,25)(H,22,27)
InChIKeyZUUUXQGPDUHGKR-UHFFFAOYSA-N
XLogP1.25
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027104
3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026988
2-amino-3-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 82546842
2,3-dichloro-N-(4-imidazol-1-ylbutyl)benzamide
CID 47068478
N-(3-imidazol-1-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474998
3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027207
3-chloro-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 66463625
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121026993) is 3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is O=C(NCCCn1ccnc1)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is ZUUUXQGPDUHGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c19-15-5-2-1-4-13(15)11-24-17(26)14(10-22-18(24)27)16(25)21-6-3-8-23-9-7-20-12-23/h1-2,4-5,7,9-10,12H,3,6,8,11H2,(H,21,25)(H,22,27).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 387.83 g/mol, XLogP of 1.25, 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-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).