4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine

C23H26ClN5 — CID 66576789

IUPAC4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C23H26ClN5/c1-17-15-25-23(27-22(17)19-4-3-5-20(24)14-19)26-21-8-6-18(7-9-21)16-29-12-10-28(2)11-13-29/h3-9,14-15H,10-13,16H2,1-2H3,(H,25,26,27)
InChIKeyZKCYSGROENURLJ-UHFFFAOYSA-N
MW407.95 g/mol
LogP4.60
Rot. Bonds5

About 4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine

4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 66576789) has the molecular formula C23H26ClN5 and a molecular weight of 407.95 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
PubChem CID66576789
Molecular FormulaC23H26ClN5
Molecular Weight407.95 g/mol
Exact Mass407.19
IUPAC Name4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C23H26ClN5/c1-17-15-25-23(27-22(17)19-4-3-5-20(24)14-19)26-21-8-6-18(7-9-21)16-29-12-10-28(2)11-13-29/h3-9,14-15H,10-13,16H2,1-2H3,(H,25,26,27)
InChIKeyZKCYSGROENURLJ-UHFFFAOYSA-N
XLogP4.60
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine 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 4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (CID 66576789) is 4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is ZKCYSGROENURLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5/c1-17-15-25-23(27-22(17)19-4-3-5-20(24)14-19)26-21-8-6-18(7-9-21)16-29-12-10-28(2)11-13-29/h3-9,14-15H,10-13,16H2,1-2H3,(H,25,26,27).
What are the key properties of 4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 407.95 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 66576789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).