1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea

C22H25N9O — CID 135771598

IUPAC1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
SMILESCc1cc(C)nc(/N=C(/NC(=O)Nc2ccccc2)N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C22H25N9O/c1-16-15-17(2)26-19(25-16)28-21(29-22(32)27-18-7-4-3-5-8-18)31-13-11-30(12-14-31)20-23-9-6-10-24-20/h3-10,15H,11-14H2,1-2H3,(H2,25,26,27,28,29,32)
InChIKeyMVAHZGIXAKSYRW-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.51
Rot. Bonds3

About 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea

1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea (PubChem CID 135771598) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
PubChem CID135771598
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
SMILESCc1cc(C)nc(/N=C(/NC(=O)Nc2ccccc2)N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C22H25N9O/c1-16-15-17(2)26-19(25-16)28-21(29-22(32)27-18-7-4-3-5-8-18)31-13-11-30(12-14-31)20-23-9-6-10-24-20/h3-10,15H,11-14H2,1-2H3,(H2,25,26,27,28,29,32)
InChIKeyMVAHZGIXAKSYRW-UHFFFAOYSA-N
XLogP2.51
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(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-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]-3-(4-methylphenyl)urea
CID 135771482
1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea
CID 135771533
2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide
CID 111205580
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
N-(phenylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595607
(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea
CID 17090723
methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate
CID 17090727
1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 135610017
(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea?
The IUPAC name of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea (CID 135771598) is 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea.
What is the SMILES notation for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea?
The canonical SMILES for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea is Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccccc2)N2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea?
The InChIKey is MVAHZGIXAKSYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O/c1-16-15-17(2)26-19(25-16)28-21(29-22(32)27-18-7-4-3-5-8-18)31-13-11-30(12-14-31)20-23-9-6-10-24-20/h3-10,15H,11-14H2,1-2H3,(H2,25,26,27,28,29,32).
What are the key properties of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea?
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea has a molecular weight of 431.50 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea is sourced from PubChem (CID 135771598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).