2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one

C20H17ClN4O2 — CID 135958405

IUPAC2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1ccc(N/N=C(/C(=O)c2ccc(Cl)cc2)c2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C20H17ClN4O2/c1-12-3-9-16(10-4-12)24-25-18(20-22-13(2)11-17(26)23-20)19(27)14-5-7-15(21)8-6-14/h3-11,24H,1-2H3,(H,22,23,26)/b25-18-
InChIKeyNLKZMBHNESNVCV-BWAHOGKJSA-N
MW380.84 g/mol
LogP3.74
Rot. Bonds5

About 2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one

2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135958405) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135958405
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1ccc(N/N=C(/C(=O)c2ccc(Cl)cc2)c2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C20H17ClN4O2/c1-12-3-9-16(10-4-12)24-25-18(20-22-13(2)11-17(26)23-20)19(27)14-5-7-15(21)8-6-14/h3-11,24H,1-2H3,(H,22,23,26)/b25-18-
InChIKeyNLKZMBHNESNVCV-BWAHOGKJSA-N
XLogP3.74
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
CID 135958505
2-[(Z)-N-anilino-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
CID 135958404
(2Z,3E)-1-(4-chlorophenyl)-3-hydrazinylidene-2-[(4-methylphenyl)hydrazinylidene]propan-1-one
CID 20850740
(2Z,3Z)-1-(4-chlorophenyl)-3-methoxyimino-2-[(4-methylphenyl)hydrazinylidene]propan-1-one
CID 40530098
3-[(4-chlorophenyl)hydrazinylidene]butan-2-one
CID 4562553
4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090463
[amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium
CID 135708314
4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate
CID 135554596
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
(2Z)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
CID 15046451
(2E)-2-[(4-bromophenyl)hydrazinylidene]-1-(4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
CID 10364966

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one (CID 135958405) is 2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one is Cc1ccc(N/N=C(/C(=O)c2ccc(Cl)cc2)c2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is NLKZMBHNESNVCV-BWAHOGKJSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-12-3-9-16(10-4-12)24-25-18(20-22-13(2)11-17(26)23-20)19(27)14-5-7-15(21)8-6-14/h3-11,24H,1-2H3,(H,22,23,26)/b25-18-.
What are the key properties of 2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one?
2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 380.84 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135958405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).