1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea

C27H27ClN4O — CID 23355168

IUPAC1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
SMILESCc1cc(C)c(NC(=O)Nc2cnc3ccc(C(C)C)cc3c2-c2ccccc2Cl)c(C)n1
InChIInChI=1S/C27H27ClN4O/c1-15(2)19-10-11-23-21(13-19)25(20-8-6-7-9-22(20)28)24(14-29-23)31-27(33)32-26-16(3)12-17(4)30-18(26)5/h6-15H,1-5H3,(H2,31,32,33)
InChIKeyVDLRBVKSQXYLTL-UHFFFAOYSA-N
MW458.99 g/mol
LogP7.64
Rot. Bonds4

About 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea

1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea (PubChem CID 23355168) has the molecular formula C27H27ClN4O and a molecular weight of 458.99 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
PubChem CID23355168
Molecular FormulaC27H27ClN4O
Molecular Weight458.99 g/mol
Exact Mass458.19
IUPAC Name1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
SMILESCc1cc(C)c(NC(=O)Nc2cnc3ccc(C(C)C)cc3c2-c2ccccc2Cl)c(C)n1
InChIInChI=1S/C27H27ClN4O/c1-15(2)19-10-11-23-21(13-19)25(20-8-6-7-9-22(20)28)24(14-29-23)31-27(33)32-26-16(3)12-17(4)30-18(26)5/h6-15H,1-5H3,(H2,31,32,33)
InChIKeyVDLRBVKSQXYLTL-UHFFFAOYSA-N
XLogP7.64
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)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-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea?
The IUPAC name of 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea (CID 23355168) is 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea?
The canonical SMILES for 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea is Cc1cc(C)c(NC(=O)Nc2cnc3ccc(C(C)C)cc3c2-c2ccccc2Cl)c(C)n1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea?
The InChIKey is VDLRBVKSQXYLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O/c1-15(2)19-10-11-23-21(13-19)25(20-8-6-7-9-22(20)28)24(14-29-23)31-27(33)32-26-16(3)12-17(4)30-18(26)5/h6-15H,1-5H3,(H2,31,32,33).
What are the key properties of 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea?
1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea has a molecular weight of 458.99 g/mol, XLogP of 7.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4,6-trimethyl-3-pyridinyl)urea is sourced from PubChem (CID 23355168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).