1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea

C25H26ClN5O2 — CID 42857231

IUPAC1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)Nc2ccc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)nc2)c1
InChIInChI=1S/C25H26ClN5O2/c1-17-6-7-18(2)22(14-17)29-25(33)28-21-8-9-23(27-16-21)30-10-12-31(13-11-30)24(32)19-4-3-5-20(26)15-19/h3-9,14-16H,10-13H2,1-2H3,(H2,28,29,33)
InChIKeyJATPQFVQXXRSOV-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.96
Rot. Bonds4

About 1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea

1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea (PubChem CID 42857231) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
PubChem CID42857231
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)Nc2ccc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)nc2)c1
InChIInChI=1S/C25H26ClN5O2/c1-17-6-7-18(2)22(14-17)29-25(33)28-21-8-9-23(27-16-21)30-10-12-31(13-11-30)24(32)19-4-3-5-20(26)15-19/h3-9,14-16H,10-13H2,1-2H3,(H2,28,29,33)
InChIKeyJATPQFVQXXRSOV-UHFFFAOYSA-N
XLogP4.96
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
CID 46053542
1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46053555
N-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42856885
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 99184957
1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053467
1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea
CID 46053438
1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea
CID 46054042
1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea
CID 46053486
N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42849983
1-(2,4-dichlorophenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
CID 78833294
1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 83290375
1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea
CID 69449703

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea?
The IUPAC name of 1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea (CID 42857231) is 1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea?
The canonical SMILES for 1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea is Cc1ccc(C)c(NC(=O)Nc2ccc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)nc2)c1.
What is the InChIKey of 1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea?
The InChIKey is JATPQFVQXXRSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-17-6-7-18(2)22(14-17)29-25(33)28-21-8-9-23(27-16-21)30-10-12-31(13-11-30)24(32)19-4-3-5-20(26)15-19/h3-9,14-16H,10-13H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea?
1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea has a molecular weight of 463.97 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea is sourced from PubChem (CID 42857231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).