4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one

C25H27N5O3 — CID 143667655

IUPAC4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILES[H]/N=C(\C)c1c(Nc2ccccc2)nc(C2CCCN(C(=O)c3cccc(OC)c3)C2)[nH]c1=O
InChIInChI=1S/C25H27N5O3/c1-16(26)21-23(27-19-10-4-3-5-11-19)28-22(29-24(21)31)18-9-7-13-30(15-18)25(32)17-8-6-12-20(14-17)33-2/h3-6,8,10-12,14,18,26H,7,9,13,15H2,1-2H3,(H2,27,28,29,31)/b26-16+
InChIKeyWMNDAZUVUQISDY-WGOQTCKBSA-N
MW445.52 g/mol
LogP3.93
Rot. Bonds6

About 4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one

4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 143667655) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID143667655
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILES[H]/N=C(\C)c1c(Nc2ccccc2)nc(C2CCCN(C(=O)c3cccc(OC)c3)C2)[nH]c1=O
InChIInChI=1S/C25H27N5O3/c1-16(26)21-23(27-19-10-4-3-5-11-19)28-22(29-24(21)31)18-9-7-13-30(15-18)25(32)17-8-6-12-20(14-17)33-2/h3-6,8,10-12,14,18,26H,7,9,13,15H2,1-2H3,(H2,27,28,29,31)/b26-16+
InChIKeyWMNDAZUVUQISDY-WGOQTCKBSA-N
XLogP3.93
TPSA111.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(butylsulfanylamino)benzoyl]piperidin-3-yl]-4-(cyclohexylamino)-5-ethanimidoyl-1H-pyrimidin-6-one
CID 136504731
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
N-[4-[3-[5-ethanimidoyl-4-(heptan-3-ylamino)-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
CID 143667689
(3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone
CID 92623960
5-[(3R)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 94088680
4-(cyclohexylamino)-5-ethanimidoyl-2-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136504725
2-[1-(3-methoxybenzoyl)piperidin-3-yl]-6-methyl-1H-pyridin-4-one
CID 110225032
2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136850305
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
(3-methoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 110234060
(3-methoxyphenyl)-[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456109

Frequently Asked Questions

What is the IUPAC name of 4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one (CID 143667655) is 4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one is [H]/N=C(\C)c1c(Nc2ccccc2)nc(C2CCCN(C(=O)c3cccc(OC)c3)C2)[nH]c1=O.
What is the InChIKey of 4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is WMNDAZUVUQISDY-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16(26)21-23(27-19-10-4-3-5-11-19)28-22(29-24(21)31)18-9-7-13-30(15-18)25(32)17-8-6-12-20(14-17)33-2/h3-6,8,10-12,14,18,26H,7,9,13,15H2,1-2H3,(H2,27,28,29,31)/b26-16+.
What are the key properties of 4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one?
4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 445.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-5-ethanimidoyl-2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 143667655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).