4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine

C22H21N7O — CID 44627580

IUPAC4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESc1cc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C22H21N7O/c1-2-17(16-20(3-1)28-12-14-30-15-13-28)21-8-9-23-22(26-21)25-18-4-6-19(7-5-18)29-11-10-24-27-29/h1-11,16H,12-15H2,(H,23,25,26)
InChIKeyKXYHQCXHGCREEU-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.30
Rot. Bonds5

About 4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine

4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 44627580) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
PubChem CID44627580
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESc1cc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C22H21N7O/c1-2-17(16-20(3-1)28-12-14-30-15-13-28)21-8-9-23-22(26-21)25-18-4-6-19(7-5-18)29-11-10-24-27-29/h1-11,16H,12-15H2,(H,23,25,26)
InChIKeyKXYHQCXHGCREEU-UHFFFAOYSA-N
XLogP3.30
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine 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-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine (CID 44627580) is 4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine is c1cc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is KXYHQCXHGCREEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-2-17(16-20(3-1)28-12-14-30-15-13-28)21-8-9-23-22(26-21)25-18-4-6-19(7-5-18)29-11-10-24-27-29/h1-11,16H,12-15H2,(H,23,25,26).
What are the key properties of 4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine?
4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 399.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 44627580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).