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

IUPAC4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(OC(C)C)c1
InChIInChI=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)
InChIKeyDIKLUKLWSIKUSA-UHFFFAOYSA-N
MW467.02 g/mol
LogP5.46
Rot. Bonds7

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 Name4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID118889555
Molecular FormulaC25H31ClN6O
Molecular Weight467.02 g/mol
Exact Mass466.22
IUPAC Name4-N-(4-chloro-3-propan-2-yloxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(OC(C)C)c1
InChIInChI=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)
InChIKeyDIKLUKLWSIKUSA-UHFFFAOYSA-N
XLogP5.46
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.02
LogP ≤ 55.46
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-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).