1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea

C24H28N8O — CID 135771482

IUPAC1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N/C(=N/c2nc(C)cc(C)n2)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C24H28N8O/c1-17-7-9-20(10-8-17)28-24(33)30-23(29-22-26-18(2)16-19(3)27-22)32-14-12-31(13-15-32)21-6-4-5-11-25-21/h4-11,16H,12-15H2,1-3H3,(H2,26,27,28,29,30,33)
InChIKeyVIBRTQZHKOEWIT-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.43
Rot. Bonds3

About 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea

1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea (PubChem CID 135771482) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea
PubChem CID135771482
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N/C(=N/c2nc(C)cc(C)n2)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C24H28N8O/c1-17-7-9-20(10-8-17)28-24(33)30-23(29-22-26-18(2)16-19(3)27-22)32-14-12-31(13-15-32)21-6-4-5-11-25-21/h4-11,16H,12-15H2,1-3H3,(H2,26,27,28,29,30,33)
InChIKeyVIBRTQZHKOEWIT-UHFFFAOYSA-N
XLogP3.43
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
CID 135771598
1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
CID 135610042
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-morpholin-4-ylcarbonimidoyl]-3-(4-methylphenyl)urea
CID 135771520
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea
CID 135771540
1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 135610016
4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347819
1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea
CID 135771533
1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea
CID 135771506
N-(4-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 109030344
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383
N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea (CID 135771482) is 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N/C(=N/c2nc(C)cc(C)n2)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea?
The InChIKey is VIBRTQZHKOEWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-17-7-9-20(10-8-17)28-24(33)30-23(29-22-26-18(2)16-19(3)27-22)32-14-12-31(13-15-32)21-6-4-5-11-25-21/h4-11,16H,12-15H2,1-3H3,(H2,26,27,28,29,30,33).
What are the key properties of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea?
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea has a molecular weight of 444.54 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 135771482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).