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

C20H22ClN3O3 — CID 121027251

IUPAC3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C20H22ClN3O3/c21-17-9-5-4-8-15(17)13-24-19(26)16(12-23-20(24)27)18(25)22-11-10-14-6-2-1-3-7-14/h4-6,8-9,12H,1-3,7,10-11,13H2,(H,22,25)(H,23,27)
InChIKeyZJBLHKITGSEAIG-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.86
Rot. Bonds6

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

3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027251) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121027251
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C20H22ClN3O3/c21-17-9-5-4-8-15(17)13-24-19(26)16(12-23-20(24)27)18(25)22-11-10-14-6-2-1-3-7-14/h4-6,8-9,12H,1-3,7,10-11,13H2,(H,22,25)(H,23,27)
InChIKeyZJBLHKITGSEAIG-UHFFFAOYSA-N
XLogP2.86
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835623
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide
CID 121027252
3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026988
3-[(2-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026993
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]-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-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027149
2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 874393
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4-phenylbutan-2-yl)-1H-pyrimidine-5-carboxamide
CID 121027269
(3R)-1-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 93491776
2,4-dichloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835962

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027251) is 3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is O=C(NCCC1=CCCCC1)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is ZJBLHKITGSEAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-17-9-5-4-8-15(17)13-24-19(26)16(12-23-20(24)27)18(25)22-11-10-14-6-2-1-3-7-14/h4-6,8-9,12H,1-3,7,10-11,13H2,(H,22,25)(H,23,27).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).