4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C25H31ClN6O — CID 118889555

About 4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 118889555) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is 4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 118889555
• Molecular Formula: C25H31ClN6O
• Molecular Weight: 467.02 g/mol
• Exact Mass: 466.22
• IUPAC Name: 4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(OC(C)C)c1
• InChI: InChI=1S/C25H31ClN6O/c1-17(2)33-23-15-20(7-10-22(23)26)28-24-18(3)16-27-25(30-24)29-19-5-8-21(9-6-19)32-13-11-31(4)12-14-32/h5-10,15-17H,11-14H2,1-4H3,(H2,27,28,29,30)
• InChIKey: DIKLUKLWSIKUSA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.02
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 118889555) is 4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(OC(C)C)c1.

What is the InChIKey of 4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is DIKLUKLWSIKUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-17(2)33-23-15-20(7-10-22(23)26)28-24-18(3)16-27-25(30-24)29-19-5-8-21(9-6-19)32-13-11-31(4)12-14-32/h5-10,15-17H,11-14H2,1-4H3,(H2,27,28,29,30).

What are the key properties of 4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 467.02 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118889555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).