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

C23H24ClN7O3 — CID 135771543

IUPAC1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea
SMILESCc1cc(C)nc(/N=C(/NC(=O)Nc2cccc(Cl)c2)N2CCN(C(=O)c3ccco3)CC2)n1
InChIInChI=1S/C23H24ClN7O3/c1-15-13-16(2)26-21(25-15)28-22(29-23(33)27-18-6-3-5-17(24)14-18)31-10-8-30(9-11-31)20(32)19-7-4-12-34-19/h3-7,12-14H,8-11H2,1-2H3,(H2,25,26,27,28,29,33)
InChIKeyZUFXSQKDFYCGHH-UHFFFAOYSA-N
MW481.94 g/mol
LogP3.61
Rot. Bonds3

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

1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea (PubChem CID 135771543) has the molecular formula C23H24ClN7O3 and a molecular weight of 481.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea
PubChem CID135771543
Molecular FormulaC23H24ClN7O3
Molecular Weight481.94 g/mol
Exact Mass481.16
IUPAC Name1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea
SMILESCc1cc(C)nc(/N=C(/NC(=O)Nc2cccc(Cl)c2)N2CCN(C(=O)c3ccco3)CC2)n1
InChIInChI=1S/C23H24ClN7O3/c1-15-13-16(2)26-21(25-15)28-22(29-23(33)27-18-6-3-5-17(24)14-18)31-10-8-30(9-11-31)20(32)19-7-4-12-34-19/h3-7,12-14H,8-11H2,1-2H3,(H2,25,26,27,28,29,33)
InChIKeyZUFXSQKDFYCGHH-UHFFFAOYSA-N
XLogP3.61
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.61
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-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea
CID 135771540
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-(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-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
CID 135771598
1-(3-chlorophenyl)-3-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea
CID 18567612
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-morpholin-4-ylcarbonimidoyl]-3-(4-methylphenyl)urea
CID 135771520
2-(3-chloroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004656
[4-(3-chlorophenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 669410
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide
CID 135426548
[4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112923817
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109310503

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea (CID 135771543) is 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea is Cc1cc(C)nc(/N=C(/NC(=O)Nc2cccc(Cl)c2)N2CCN(C(=O)c3ccco3)CC2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea?
The InChIKey is ZUFXSQKDFYCGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O3/c1-15-13-16(2)26-21(25-15)28-22(29-23(33)27-18-6-3-5-17(24)14-18)31-10-8-30(9-11-31)20(32)19-7-4-12-34-19/h3-7,12-14H,8-11H2,1-2H3,(H2,25,26,27,28,29,33).
What are the key properties of 1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea?
1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea has a molecular weight of 481.94 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea is sourced from PubChem (CID 135771543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).