4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide

C9H9BrF3N3O — CID 172788668

IUPAC4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide
SMILESCC(C)(NC(=O)c1nccc(Br)n1)C(F)(F)F
InChIInChI=1S/C9H9BrF3N3O/c1-8(2,9(11,12)13)16-7(17)6-14-4-3-5(10)15-6/h3-4H,1-2H3,(H,16,17)
InChIKeyPGIVWQNQODVMHI-UHFFFAOYSA-N
MW312.09 g/mol
LogP2.31
Rot. Bonds2

About 4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide

4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide (PubChem CID 172788668) has the molecular formula C9H9BrF3N3O and a molecular weight of 312.09 g/mol. Its IUPAC name is 4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide
PubChem CID172788668
Molecular FormulaC9H9BrF3N3O
Molecular Weight312.09 g/mol
Exact Mass310.99
IUPAC Name4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide
SMILESCC(C)(NC(=O)c1nccc(Br)n1)C(F)(F)F
InChIInChI=1S/C9H9BrF3N3O/c1-8(2,9(11,12)13)16-7(17)6-14-4-3-5(10)15-6/h3-4H,1-2H3,(H,16,17)
InChIKeyPGIVWQNQODVMHI-UHFFFAOYSA-N
XLogP2.31
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide?
The IUPAC name of 4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide (CID 172788668) is 4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide?
The canonical SMILES for 4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide is CC(C)(NC(=O)c1nccc(Br)n1)C(F)(F)F.
What is the InChIKey of 4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide?
The InChIKey is PGIVWQNQODVMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N3O/c1-8(2,9(11,12)13)16-7(17)6-14-4-3-5(10)15-6/h3-4H,1-2H3,(H,16,17).
What are the key properties of 4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide?
4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide has a molecular weight of 312.09 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrimidine-2-carboxamide is sourced from PubChem (CID 172788668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).