5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one

C7H7BrF3N3O — CID 137265152

IUPAC5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1Br)C(F)(F)F
InChIInChI=1S/C7H7BrF3N3O/c1-3(7(9,10)11)14-5-4(8)6(15)13-2-12-5/h2-3H,1H3,(H2,12,13,14,15)
InChIKeyZHAGNOGUOMJRBZ-UHFFFAOYSA-N
MW286.05 g/mol
LogP1.90
Rot. Bonds2

About 5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one

5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 137265152) has the molecular formula C7H7BrF3N3O and a molecular weight of 286.05 g/mol. Its IUPAC name is 5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID137265152
Molecular FormulaC7H7BrF3N3O
Molecular Weight286.05 g/mol
Exact Mass284.97
IUPAC Name5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1Br)C(F)(F)F
InChIInChI=1S/C7H7BrF3N3O/c1-3(7(9,10)11)14-5-4(8)6(15)13-2-12-5/h2-3H,1H3,(H2,12,13,14,15)
InChIKeyZHAGNOGUOMJRBZ-UHFFFAOYSA-N
XLogP1.90
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one (CID 137265152) is 5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one is CC(Nc1nc[nH]c(=O)c1Br)C(F)(F)F.
What is the InChIKey of 5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is ZHAGNOGUOMJRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3N3O/c1-3(7(9,10)11)14-5-4(8)6(15)13-2-12-5/h2-3H,1H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 286.05 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137265152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).