4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine

C28H30N6O2 — CID 44527654

IUPAC4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine
SMILESc1cncc(-c2cccc(CNc3nccc(Nc4ccc(OCCN5CCOCC5)cc4)n3)c2)c1
InChIInChI=1S/C28H30N6O2/c1-3-22(19-23(4-1)24-5-2-11-29-21-24)20-31-28-30-12-10-27(33-28)32-25-6-8-26(9-7-25)36-18-15-34-13-16-35-17-14-34/h1-12,19,21H,13-18,20H2,(H2,30,31,32,33)
InChIKeyQOEHBLIDFNMJDV-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.61
Rot. Bonds10

About 4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine

4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 44527654) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID44527654
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine
SMILESc1cncc(-c2cccc(CNc3nccc(Nc4ccc(OCCN5CCOCC5)cc4)n3)c2)c1
InChIInChI=1S/C28H30N6O2/c1-3-22(19-23(4-1)24-5-2-11-29-21-24)20-31-28-30-12-10-27(33-28)32-25-6-8-26(9-7-25)36-18-15-34-13-16-35-17-14-34/h1-12,19,21H,13-18,20H2,(H2,30,31,32,33)
InChIKeyQOEHBLIDFNMJDV-UHFFFAOYSA-N
XLogP4.61
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-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-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine (CID 44527654) is 4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine is c1cncc(-c2cccc(CNc3nccc(Nc4ccc(OCCN5CCOCC5)cc4)n3)c2)c1.
What is the InChIKey of 4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is QOEHBLIDFNMJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-3-22(19-23(4-1)24-5-2-11-29-21-24)20-31-28-30-12-10-27(33-28)32-25-6-8-26(9-7-25)36-18-15-34-13-16-35-17-14-34/h1-12,19,21H,13-18,20H2,(H2,30,31,32,33).
What are the key properties of 4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine?
4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 482.59 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 44527654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).