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

C17H20BrN7O — CID 11640322

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

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 11640322) has the molecular formula C17H20BrN7O and a molecular weight of 418.30 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
• PubChem CID: 11640322
• Molecular Formula: C17H20BrN7O
• Molecular Weight: 418.30 g/mol
• Exact Mass: 417.09
• IUPAC Name: 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
• SMILES: CC(C)c1cc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)on1
• InChI: InChI=1S/C17H20BrN7O/c1-9(2)13-5-11(26-25-13)7-19-17-20-8-12(18)16(22-17)21-15-6-14(23-24-15)10-3-4-10/h5-6,8-10H,3-4,7H2,1-2H3,(H3,19,20,21,22,23,24)
• InChIKey: BPWPJXWBDMNYQM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.30
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 11640322) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is CC(C)c1cc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)on1.

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

The InChIKey is BPWPJXWBDMNYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN7O/c1-9(2)13-5-11(26-25-13)7-19-17-20-8-12(18)16(22-17)21-15-6-14(23-24-15)10-3-4-10/h5-6,8-10H,3-4,7H2,1-2H3,(H3,19,20,21,22,23,24).

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

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 418.30 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11640322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).