2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide

C21H21ClN4O2 — CID 137077439

IUPAC2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)C1=C(C)N/C(=N\CC(=O)Nc2ccc(Cl)cc2)NC1c1ccccc1
InChIInChI=1S/C21H21ClN4O2/c1-13-19(14(2)27)20(15-6-4-3-5-7-15)26-21(24-13)23-12-18(28)25-17-10-8-16(22)9-11-17/h3-11,20H,12H2,1-2H3,(H,25,28)(H2,23,24,26)
InChIKeyPGFFCLGIXZNDQI-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.43
Rot. Bonds5

About 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide

2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide (PubChem CID 137077439) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide
PubChem CID137077439
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)C1=C(C)N/C(=N\CC(=O)Nc2ccc(Cl)cc2)NC1c1ccccc1
InChIInChI=1S/C21H21ClN4O2/c1-13-19(14(2)27)20(15-6-4-3-5-7-15)26-21(24-13)23-12-18(28)25-17-10-8-16(22)9-11-17/h3-11,20H,12H2,1-2H3,(H,25,28)(H2,23,24,26)
InChIKeyPGFFCLGIXZNDQI-UHFFFAOYSA-N
XLogP3.43
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide
CID 164887484
(2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-4-methyl-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]pentanamide
CID 168280444
(2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide
CID 168297674
1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea
CID 59262280
1-(4-chlorophenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea
CID 93095549
(2S)-2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide
CID 168296021
2-((5-Acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)thio)-N-(4-chlorophenyl)acetamide (4b)
CID 122198605
2-(5-Acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-ylamino)-N-phenylacetamide (5a)
CID 137077438
2-(5-Acetyl-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-2-ylamino)-N-p-tolylacetamide (5f)
CID 137077442
2-(5-Acetyl-6-methyl-4-p-tolyl-1,4-dihydropyrimidin-2-ylamino)-N-p-tolylacetamide (5h)
CID 137077443
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide
CID 7587583
N-(2-chlorophenyl)-4-(4-(dimethylamino)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2874197

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide (CID 137077439) is 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide is CC(=O)C1=C(C)N/C(=N\CC(=O)Nc2ccc(Cl)cc2)NC1c1ccccc1.
What is the InChIKey of 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide?
The InChIKey is PGFFCLGIXZNDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13-19(14(2)27)20(15-6-4-3-5-7-15)26-21(24-13)23-12-18(28)25-17-10-8-16(22)9-11-17/h3-11,20H,12H2,1-2H3,(H,25,28)(H2,23,24,26).
What are the key properties of 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide?
2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide has a molecular weight of 396.88 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 137077439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).