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

C24H23ClN6OS — CID 162671085

IUPAC1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea
SMILESCc1cc(Cl)ccc1NC(=O)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCCC2)n1
InChIInChI=1S/C24H23ClN6OS/c1-15-12-16(25)8-9-18(15)27-24(32)30-23-28-21(31-10-4-5-11-31)13-22(29-23)33-20-14-26-19-7-3-2-6-17(19)20/h2-3,6-9,12-14,26H,4-5,10-11H2,1H3,(H2,27,28,29,30,32)
InChIKeyDQFZRTJIXAPZSU-UHFFFAOYSA-N
MW479.01 g/mol
LogP6.32
Rot. Bonds5

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

1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea (PubChem CID 162671085) has the molecular formula C24H23ClN6OS and a molecular weight of 479.01 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea
PubChem CID162671085
Molecular FormulaC24H23ClN6OS
Molecular Weight479.01 g/mol
Exact Mass478.13
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea
SMILESCc1cc(Cl)ccc1NC(=O)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCCC2)n1
InChIInChI=1S/C24H23ClN6OS/c1-15-12-16(25)8-9-18(15)27-24(32)30-23-28-21(31-10-4-5-11-31)13-22(29-23)33-20-14-26-19-7-3-2-6-17(19)20/h2-3,6-9,12-14,26H,4-5,10-11H2,1H3,(H2,27,28,29,30,32)
InChIKeyDQFZRTJIXAPZSU-UHFFFAOYSA-N
XLogP6.32
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea (CID 162671085) is 1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea is Cc1cc(Cl)ccc1NC(=O)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCCC2)n1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea?
The InChIKey is DQFZRTJIXAPZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6OS/c1-15-12-16(25)8-9-18(15)27-24(32)30-23-28-21(31-10-4-5-11-31)13-22(29-23)33-20-14-26-19-7-3-2-6-17(19)20/h2-3,6-9,12-14,26H,4-5,10-11H2,1H3,(H2,27,28,29,30,32).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea?
1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea has a molecular weight of 479.01 g/mol, XLogP of 6.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-[4-(1H-indol-3-ylsulfanyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]urea is sourced from PubChem (CID 162671085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).