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

C18H16BrF3N6O — CID 59757802

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

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 59757802) has the molecular formula C18H16BrF3N6O and a molecular weight of 469.27 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 59757802
• Molecular Formula: C18H16BrF3N6O
• Molecular Weight: 469.27 g/mol
• Exact Mass: 468.05
• IUPAC Name: 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H16BrF3N6O/c1-29-12-5-10(18(20,21)22)4-11(6-12)24-17-23-8-13(19)16(26-17)25-15-7-14(27-28-15)9-2-3-9/h4-9H,2-3H2,1H3,(H3,23,24,25,26,27,28)
• InChIKey: BNLSHWLJGMDSSQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 87.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.27
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 59757802) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc(C(F)(F)F)c1.

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

The InChIKey is BNLSHWLJGMDSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N6O/c1-29-12-5-10(18(20,21)22)4-11(6-12)24-17-23-8-13(19)16(26-17)25-15-7-14(27-28-15)9-2-3-9/h4-9H,2-3H2,1H3,(H3,23,24,25,26,27,28).

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

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 469.27 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59757802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).