2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H7BrF3N3O — CID 136741309

IUPAC2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(Nc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C11H7BrF3N3O/c12-6-1-3-7(4-2-6)16-10-17-8(11(13,14)15)5-9(19)18-10/h1-5H,(H2,16,17,18,19)
InChIKeyBXRVYSFIIGCKBG-UHFFFAOYSA-N
MW334.10 g/mol
LogP3.29
Rot. Bonds2

About 2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741309) has the molecular formula C11H7BrF3N3O and a molecular weight of 334.10 g/mol. Its IUPAC name is 2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741309
Molecular FormulaC11H7BrF3N3O
Molecular Weight334.10 g/mol
Exact Mass332.97
IUPAC Name2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(Nc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C11H7BrF3N3O/c12-6-1-3-7(4-2-6)16-10-17-8(11(13,14)15)5-9(19)18-10/h1-5H,(H2,16,17,18,19)
InChIKeyBXRVYSFIIGCKBG-UHFFFAOYSA-N
XLogP3.29
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.10
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741309) is 2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(Nc2ccc(Br)cc2)[nH]1.
What is the InChIKey of 2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is BXRVYSFIIGCKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O/c12-6-1-3-7(4-2-6)16-10-17-8(11(13,14)15)5-9(19)18-10/h1-5H,(H2,16,17,18,19).
What are the key properties of 2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 334.10 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).