4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine

C25H28Cl2N6O2 — CID 69090229

IUPAC4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc(Cl)c1Cl
InChIInChI=1S/C25H28Cl2N6O2/c1-31(22-4-2-3-21(26)24(22)27)23-5-6-28-25(30-23)29-18-15-19(32-7-11-34-12-8-32)17-20(16-18)33-9-13-35-14-10-33/h2-6,15-17H,7-14H2,1H3,(H,28,29,30)
InChIKeyRAKRNHSENRQPIQ-UHFFFAOYSA-N
MW515.45 g/mol
LogP4.97
Rot. Bonds6

About 4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine

4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 69090229) has the molecular formula C25H28Cl2N6O2 and a molecular weight of 515.45 g/mol. Its IUPAC name is 4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID69090229
Molecular FormulaC25H28Cl2N6O2
Molecular Weight515.45 g/mol
Exact Mass514.17
IUPAC Name4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc(Cl)c1Cl
InChIInChI=1S/C25H28Cl2N6O2/c1-31(22-4-2-3-21(26)24(22)27)23-5-6-28-25(30-23)29-18-15-19(32-7-11-34-12-8-32)17-20(16-18)33-9-13-35-14-10-33/h2-6,15-17H,7-14H2,1H3,(H,28,29,30)
InChIKeyRAKRNHSENRQPIQ-UHFFFAOYSA-N
XLogP4.97
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-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 4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine (CID 69090229) is 4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine is CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc(Cl)c1Cl.
What is the InChIKey of 4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is RAKRNHSENRQPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O2/c1-31(22-4-2-3-21(26)24(22)27)23-5-6-28-25(30-23)29-18-15-19(32-7-11-34-12-8-32)17-20(16-18)33-9-13-35-14-10-33/h2-6,15-17H,7-14H2,1H3,(H,28,29,30).
What are the key properties of 4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine?
4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 515.45 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 69090229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).