5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

C14H7BrF9N3O — CID 172698065

IUPAC5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C14H7BrF9N3O/c1-27-10(26-9(14(22,23)24)8(25)11(27)28)5-2-4(12(16,17)18)3-6(7(5)15)13(19,20)21/h2-3H,25H2,1H3
InChIKeyCOZFLPQTFNETKY-UHFFFAOYSA-N
MW484.12 g/mol
LogP4.85
Rot. Bonds1

About 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172698065) has the molecular formula C14H7BrF9N3O and a molecular weight of 484.12 g/mol. Its IUPAC name is 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172698065
Molecular FormulaC14H7BrF9N3O
Molecular Weight484.12 g/mol
Exact Mass482.96
IUPAC Name5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C14H7BrF9N3O/c1-27-10(26-9(14(22,23)24)8(25)11(27)28)5-2-4(12(16,17)18)3-6(7(5)15)13(19,20)21/h2-3H,25H2,1H3
InChIKeyCOZFLPQTFNETKY-UHFFFAOYSA-N
XLogP4.85
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.12
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 161412465
5-Amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 161478552
5-Amino-2-[2,6-dibromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 161527387
5-Amino-2-(3-bromo-2,4-difluorophenyl)-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 161643233
5-Amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172695125
5-Amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
CID 172723971
5-Amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172749796
5-Amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172763724
5-Amino-2-[4-bromo-2,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172765639
5-Amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172788438
5-Amino-2-[2,4-dibromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172797604
5-Amino-2-[3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172818768

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (CID 172698065) is 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is Cn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)F)c(N)c1=O.
What is the InChIKey of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is COZFLPQTFNETKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF9N3O/c1-27-10(26-9(14(22,23)24)8(25)11(27)28)5-2-4(12(16,17)18)3-6(7(5)15)13(19,20)21/h2-3H,25H2,1H3.
What are the key properties of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 484.12 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172698065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).