1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide

C22H27N3O7 — CID 130357111

IUPAC1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide
SMILESCOc1cc(Cn2c(O)c(C(=O)NCC=O)c(=O)n(C3CCCCC3)c2=O)cc(OC)c1
InChIInChI=1S/C22H27N3O7/c1-31-16-10-14(11-17(12-16)32-2)13-24-20(28)18(19(27)23-8-9-26)21(29)25(22(24)30)15-6-4-3-5-7-15/h9-12,15,28H,3-8,13H2,1-2H3,(H,23,27)
InChIKeyQNHNGMXFQLHSMV-UHFFFAOYSA-N
MW445.47 g/mol
LogP1.22
Rot. Bonds8

About 1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide

1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide (PubChem CID 130357111) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide
PubChem CID130357111
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide
SMILESCOc1cc(Cn2c(O)c(C(=O)NCC=O)c(=O)n(C3CCCCC3)c2=O)cc(OC)c1
InChIInChI=1S/C22H27N3O7/c1-31-16-10-14(11-17(12-16)32-2)13-24-20(28)18(19(27)23-8-9-26)21(29)25(22(24)30)15-6-4-3-5-7-15/h9-12,15,28H,3-8,13H2,1-2H3,(H,23,27)
InChIKeyQNHNGMXFQLHSMV-UHFFFAOYSA-N
XLogP1.22
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,3-dicyclohexyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3812735
2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24830878
2-[[1-cyclohexyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24830725
2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831505
2-[[1-cyclohexyl-3-(4-cyclohexylcyclohexyl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831194
2-[(1-cyclohexyl-4-hydroxy-2,6-dioxo-3-piperidin-4-ylpyrimidine-5-carbonyl)amino]acetic acid
CID 59313208
1-cyclohexyl-N-(2-hydroxyethyl)-5-methoxy-2-methylindole-3-carboxamide
CID 110878033
(2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 70151179
N-[2-[(3,5-dimethoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 47112234
3-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxyquinazoline-2,4-dione
CID 17172468
(6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide
CID 12050480
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 174760187

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide?
The IUPAC name of 1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide (CID 130357111) is 1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide is COc1cc(Cn2c(O)c(C(=O)NCC=O)c(=O)n(C3CCCCC3)c2=O)cc(OC)c1.
What is the InChIKey of 1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide?
The InChIKey is QNHNGMXFQLHSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-31-16-10-14(11-17(12-16)32-2)13-24-20(28)18(19(27)23-8-9-26)21(29)25(22(24)30)15-6-4-3-5-7-15/h9-12,15,28H,3-8,13H2,1-2H3,(H,23,27).
What are the key properties of 1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide?
1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 130357111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).