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

C21H22N4O2 — CID 137077438

IUPAC2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-phenylacetamide
SMILESCC(=O)C1=C(C)N/C(=N\CC(=O)Nc2ccccc2)NC1c1ccccc1
InChIInChI=1S/C21H22N4O2/c1-14-19(15(2)26)20(16-9-5-3-6-10-16)25-21(23-14)22-13-18(27)24-17-11-7-4-8-12-17/h3-12,20H,13H2,1-2H3,(H,24,27)(H2,22,23,25)
InChIKeyGNAIBQKAHGOMFK-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.78
Rot. Bonds5

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

2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-phenylacetamide (PubChem CID 137077438) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-phenylacetamide
PubChem CID137077438
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-phenylacetamide
SMILESCC(=O)C1=C(C)N/C(=N\CC(=O)Nc2ccccc2)NC1c1ccccc1
InChIInChI=1S/C21H22N4O2/c1-14-19(15(2)26)20(16-9-5-3-6-10-16)25-21(23-14)22-13-18(27)24-17-11-7-4-8-12-17/h3-12,20H,13H2,1-2H3,(H,24,27)(H2,22,23,25)
InChIKeyGNAIBQKAHGOMFK-UHFFFAOYSA-N
XLogP2.78
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-phenylacetamide?
The IUPAC name of 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-phenylacetamide (CID 137077438) is 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-phenylacetamide.
What is the SMILES notation for 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-phenylacetamide?
The canonical SMILES for 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-phenylacetamide is CC(=O)C1=C(C)N/C(=N\CC(=O)Nc2ccccc2)NC1c1ccccc1.
What is the InChIKey of 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-phenylacetamide?
The InChIKey is GNAIBQKAHGOMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-19(15(2)26)20(16-9-5-3-6-10-16)25-21(23-14)22-13-18(27)24-17-11-7-4-8-12-17/h3-12,20H,13H2,1-2H3,(H,24,27)(H2,22,23,25).
What are the key properties of 2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-phenylacetamide?
2-[(5-acetyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-ylidene)amino]-N-phenylacetamide has a molecular weight of 362.43 g/mol, XLogP of 2.78, 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-phenylacetamide is sourced from PubChem (CID 137077438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).