1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea

C31H30ClN7OS — CID 162673012

IUPAC1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea
SMILESCc1cc(Cl)ccc1NC(=O)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C31H30ClN7OS/c1-21-17-23(32)11-12-25(21)34-31(40)37-30-35-28(39-15-13-38(14-16-39)20-22-7-3-2-4-8-22)18-29(36-30)41-27-19-33-26-10-6-5-9-24(26)27/h2-12,17-19,33H,13-16,20H2,1H3,(H2,34,35,36,37,40)
InChIKeyJVLWRKBNCKWSET-UHFFFAOYSA-N
MW584.15 g/mol
LogP7.04
Rot. Bonds7

About 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea

1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea (PubChem CID 162673012) has the molecular formula C31H30ClN7OS and a molecular weight of 584.15 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea
PubChem CID162673012
Molecular FormulaC31H30ClN7OS
Molecular Weight584.15 g/mol
Exact Mass583.19
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea
SMILESCc1cc(Cl)ccc1NC(=O)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C31H30ClN7OS/c1-21-17-23(32)11-12-25(21)34-31(40)37-30-35-28(39-15-13-38(14-16-39)20-22-7-3-2-4-8-22)18-29(36-30)41-27-19-33-26-10-6-5-9-24(26)27/h2-12,17-19,33H,13-16,20H2,1H3,(H2,34,35,36,37,40)
InChIKeyJVLWRKBNCKWSET-UHFFFAOYSA-N
XLogP7.04
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.15
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea (CID 162673012) is 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea is Cc1cc(Cl)ccc1NC(=O)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea?
The InChIKey is JVLWRKBNCKWSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7OS/c1-21-17-23(32)11-12-25(21)34-31(40)37-30-35-28(39-15-13-38(14-16-39)20-22-7-3-2-4-8-22)18-29(36-30)41-27-19-33-26-10-6-5-9-24(26)27/h2-12,17-19,33H,13-16,20H2,1H3,(H2,34,35,36,37,40).
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea?
1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea has a molecular weight of 584.15 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea is sourced from PubChem (CID 162673012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).