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

C16H9BrF9N3O — CID 172749796

IUPAC5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)n(C2CC2)c1=O
InChIInChI=1S/C16H9BrF9N3O/c17-9-7(3-5(14(18,19)20)4-8(9)15(21,22)23)12-28-11(16(24,25)26)10(27)13(30)29(12)6-1-2-6/h3-4,6H,1-2,27H2
InChIKeyKFFVDFWUZKTAEK-UHFFFAOYSA-N
MW510.15 g/mol
LogP5.65
Rot. Bonds2

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

5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172749796) has the molecular formula C16H9BrF9N3O and a molecular weight of 510.15 g/mol. Its IUPAC name is 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172749796
Molecular FormulaC16H9BrF9N3O
Molecular Weight510.15 g/mol
Exact Mass508.98
IUPAC Name5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)n(C2CC2)c1=O
InChIInChI=1S/C16H9BrF9N3O/c17-9-7(3-5(14(18,19)20)4-8(9)15(21,22)23)12-28-11(16(24,25)26)10(27)13(30)29(12)6-1-2-6/h3-4,6H,1-2,27H2
InChIKeyKFFVDFWUZKTAEK-UHFFFAOYSA-N
XLogP5.65
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.15
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-bromophenyl)methyl-[2-(dimethylamino)ethyl]amino]propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 140036384
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-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172698065
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-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-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172788135
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one (CID 172749796) is 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one is Nc1c(C(F)(F)F)nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)n(C2CC2)c1=O.
What is the InChIKey of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is KFFVDFWUZKTAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF9N3O/c17-9-7(3-5(14(18,19)20)4-8(9)15(21,22)23)12-28-11(16(24,25)26)10(27)13(30)29(12)6-1-2-6/h3-4,6H,1-2,27H2.
What are the key properties of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 510.15 g/mol, XLogP of 5.65, 2 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-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172749796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).