2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine

C23H22ClN5 — CID 58506809

IUPAC2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(NC(C)c2cc3cccc(C)c3nc2-c2ccccc2Cl)nc1N
InChIInChI=1S/C23H22ClN5/c1-13-7-6-8-16-11-18(15(3)27-23-26-12-14(2)22(25)29-23)21(28-20(13)16)17-9-4-5-10-19(17)24/h4-12,15H,1-3H3,(H3,25,26,27,29)
InChIKeyWYZXDVGVSSGQCU-UHFFFAOYSA-N
MW403.92 g/mol
LogP5.72
Rot. Bonds4

About 2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine

2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 58506809) has the molecular formula C23H22ClN5 and a molecular weight of 403.92 g/mol. Its IUPAC name is 2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine
PubChem CID58506809
Molecular FormulaC23H22ClN5
Molecular Weight403.92 g/mol
Exact Mass403.16
IUPAC Name2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(NC(C)c2cc3cccc(C)c3nc2-c2ccccc2Cl)nc1N
InChIInChI=1S/C23H22ClN5/c1-13-7-6-8-16-11-18(15(3)27-23-26-12-14(2)22(25)29-23)21(28-20(13)16)17-9-4-5-10-19(17)24/h4-12,15H,1-3H3,(H3,25,26,27,29)
InChIKeyWYZXDVGVSSGQCU-UHFFFAOYSA-N
XLogP5.72
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.92
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine 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 2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine (CID 58506809) is 2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine is Cc1cnc(NC(C)c2cc3cccc(C)c3nc2-c2ccccc2Cl)nc1N.
What is the InChIKey of 2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is WYZXDVGVSSGQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5/c1-13-7-6-8-16-11-18(15(3)27-23-26-12-14(2)22(25)29-23)21(28-20(13)16)17-9-4-5-10-19(17)24/h4-12,15H,1-3H3,(H3,25,26,27,29).
What are the key properties of 2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine?
2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 403.92 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[2-(2-chlorophenyl)-8-methylquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 58506809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).