4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

C26H23N7O — CID 11561456

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 11561456) has the molecular formula C26H23N7O and a molecular weight of 449.52 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
• PubChem CID: 11561456
• Molecular Formula: C26H23N7O
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.20
• IUPAC Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
• SMILES: c1ccc(-c2cc(CNc3nc(Nc4cc(C5CC5)[nH]n4)cc(-c4ccccc4)n3)on2)cc1
• InChI: InChI=1S/C26H23N7O/c1-3-7-17(8-4-1)21-14-24(29-25-15-22(31-32-25)19-11-12-19)30-26(28-21)27-16-20-13-23(33-34-20)18-9-5-2-6-10-18/h1-10,13-15,19H,11-12,16H2,(H3,27,28,29,30,31,32)
• InChIKey: RTUDMMLXMCPWTJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 11561456) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is c1ccc(-c2cc(CNc3nc(Nc4cc(C5CC5)[nH]n4)cc(-c4ccccc4)n3)on2)cc1.

What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?

The InChIKey is RTUDMMLXMCPWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O/c1-3-7-17(8-4-1)21-14-24(29-25-15-22(31-32-25)19-11-12-19)30-26(28-21)27-16-20-13-23(33-34-20)18-9-5-2-6-10-18/h1-10,13-15,19H,11-12,16H2,(H3,27,28,29,30,31,32).

What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 449.52 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-phenyl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11561456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).