1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea

C24H25ClFN7O — CID 135771533

IUPAC1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea
SMILESCc1cc(C)nc(/N=C(/NC(=O)Nc2cccc(Cl)c2)N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C24H25ClFN7O/c1-16-14-17(2)28-22(27-16)30-23(31-24(34)29-20-5-3-4-18(25)15-20)33-12-10-32(11-13-33)21-8-6-19(26)7-9-21/h3-9,14-15H,10-13H2,1-2H3,(H2,27,28,29,30,31,34)
InChIKeyGHAXNTMJXVAAFP-UHFFFAOYSA-N
MW481.96 g/mol
LogP4.52
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea

1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea (PubChem CID 135771533) has the molecular formula C24H25ClFN7O and a molecular weight of 481.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea
PubChem CID135771533
Molecular FormulaC24H25ClFN7O
Molecular Weight481.96 g/mol
Exact Mass481.18
IUPAC Name1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea
SMILESCc1cc(C)nc(/N=C(/NC(=O)Nc2cccc(Cl)c2)N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C24H25ClFN7O/c1-16-14-17(2)28-22(27-16)30-23(31-24(34)29-20-5-3-4-18(25)15-20)33-12-10-32(11-13-33)21-8-6-19(26)7-9-21/h3-9,14-15H,10-13H2,1-2H3,(H2,27,28,29,30,31,34)
InChIKeyGHAXNTMJXVAAFP-UHFFFAOYSA-N
XLogP4.52
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.52
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-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3-chlorophenyl)urea
CID 135609993
1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea
CID 135771565
1-[(E)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
CID 135610042
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)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3,4-dichlorophenyl)urea
CID 135609992
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
CID 135771598
4-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide
CID 17017767
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-morpholin-4-ylcarbonimidoyl]-3-(4-methylphenyl)urea
CID 135771520
N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide
CID 135426548
N-(3-chlorophenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111612
4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide
CID 17017766
1-[(E)-N-[(4-chlorophenyl)carbamoyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 135610017

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea (CID 135771533) is 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea is Cc1cc(C)nc(/N=C(/NC(=O)Nc2cccc(Cl)c2)N2CCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea?
The InChIKey is GHAXNTMJXVAAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O/c1-16-14-17(2)28-22(27-16)30-23(31-24(34)29-20-5-3-4-18(25)15-20)33-12-10-32(11-13-33)21-8-6-19(26)7-9-21/h3-9,14-15H,10-13H2,1-2H3,(H2,27,28,29,30,31,34).
What are the key properties of 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea?
1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea has a molecular weight of 481.96 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea is sourced from PubChem (CID 135771533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).