1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea

C24H27N7O — CID 135610042

IUPAC1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
SMILESCc1cc(C)nc(/N=C(\NC(=O)Nc2ccccc2)N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C24H27N7O/c1-18-17-19(2)26-22(25-18)28-23(29-24(32)27-20-9-5-3-6-10-20)31-15-13-30(14-16-31)21-11-7-4-8-12-21/h3-12,17H,13-16H2,1-2H3,(H2,25,26,27,28,29,32)
InChIKeyTWWUSGHGZJZYJD-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.72
Rot. Bonds3

About 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea

1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea (PubChem CID 135610042) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
PubChem CID135610042
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
SMILESCc1cc(C)nc(/N=C(\NC(=O)Nc2ccccc2)N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C24H27N7O/c1-18-17-19(2)26-22(25-18)28-23(29-24(32)27-20-9-5-3-6-10-20)31-15-13-30(14-16-31)21-11-7-4-8-12-21/h3-12,17H,13-16H2,1-2H3,(H2,25,26,27,28,29,32)
InChIKeyTWWUSGHGZJZYJD-UHFFFAOYSA-N
XLogP3.72
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea
CID 135771565
1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea
CID 135771533
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea
CID 135771482
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-morpholin-4-ylcarbonimidoyl]-3-(4-methylphenyl)urea
CID 135771520
1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea
CID 135609993
1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3,4-dichlorophenyl)urea
CID 135609992
1-(4-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]carbonimidoyl]urea
CID 135771506
1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea
CID 135771543
1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 135610016
1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 135610017
N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]acetamide
CID 135641854

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea?
The IUPAC name of 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea (CID 135610042) is 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea.
What is the SMILES notation for 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea?
The canonical SMILES for 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea is Cc1cc(C)nc(/N=C(\NC(=O)Nc2ccccc2)N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea?
The InChIKey is TWWUSGHGZJZYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-18-17-19(2)26-22(25-18)28-23(29-24(32)27-20-9-5-3-6-10-20)31-15-13-30(14-16-31)21-11-7-4-8-12-21/h3-12,17H,13-16H2,1-2H3,(H2,25,26,27,28,29,32).
What are the key properties of 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea?
1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea has a molecular weight of 429.53 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea is sourced from PubChem (CID 135610042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).