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

C21H21N7O2 — CID 11567592

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

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methoxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 11567592) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methoxy-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-methoxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
• PubChem CID: 11567592
• Molecular Formula: C21H21N7O2
• Molecular Weight: 403.45 g/mol
• Exact Mass: 403.18
• IUPAC Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methoxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1
• InChI: InChI=1S/C21H21N7O2/c1-29-20-11-18(23-19-10-16(26-27-19)14-7-8-14)24-21(25-20)22-12-15-9-17(28-30-15)13-5-3-2-4-6-13/h2-6,9-11,14H,7-8,12H2,1H3,(H3,22,23,24,25,26,27)
• InChIKey: LPQHUWBYTVDRLX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 113.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.45
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methoxy-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-methoxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 11567592) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methoxy-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-methoxy-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-methoxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is COc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1.

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

The InChIKey is LPQHUWBYTVDRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-29-20-11-18(23-19-10-16(26-27-19)14-7-8-14)24-21(25-20)22-12-15-9-17(28-30-15)13-5-3-2-4-6-13/h2-6,9-11,14H,7-8,12H2,1H3,(H3,22,23,24,25,26,27).

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

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methoxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 403.45 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methoxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11567592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).