4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine

C25H31ClN6O — CID 118889412

IUPAC4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine
SMILESCCCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(OC)c1
InChIInChI=1S/C25H31ClN6O/c1-4-5-18-17-27-25(30-24(18)28-20-8-11-22(26)23(16-20)33-3)29-19-6-9-21(10-7-19)32-14-12-31(2)13-15-32/h6-11,16-17H,4-5,12-15H2,1-3H3,(H2,27,28,29,30)
InChIKeyZEOJEBIHBQFBBX-UHFFFAOYSA-N
MW467.02 g/mol
LogP5.33
Rot. Bonds8

About 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine

4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine (PubChem CID 118889412) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine
PubChem CID118889412
Molecular FormulaC25H31ClN6O
Molecular Weight467.02 g/mol
Exact Mass466.22
IUPAC Name4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine
SMILESCCCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(OC)c1
InChIInChI=1S/C25H31ClN6O/c1-4-5-18-17-27-25(30-24(18)28-20-8-11-22(26)23(16-20)33-3)29-19-6-9-21(10-7-19)32-14-12-31(2)13-15-32/h6-11,16-17H,4-5,12-15H2,1-3H3,(H2,27,28,29,30)
InChIKeyZEOJEBIHBQFBBX-UHFFFAOYSA-N
XLogP5.33
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.02
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine (CID 118889412) is 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine is CCCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(OC)c1.
What is the InChIKey of 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine?
The InChIKey is ZEOJEBIHBQFBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-4-5-18-17-27-25(30-24(18)28-20-8-11-22(26)23(16-20)33-3)29-19-6-9-21(10-7-19)32-14-12-31(2)13-15-32/h6-11,16-17H,4-5,12-15H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine?
4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine has a molecular weight of 467.02 g/mol, XLogP of 5.33, 8 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-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 118889412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).