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

C16H11BrF9N3O — CID 172763724

IUPAC5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C16H11BrF9N3O/c1-2-3-29-12(28-11(16(24,25)26)10(27)13(29)30)7-4-6(14(18,19)20)5-8(9(7)17)15(21,22)23/h4-5H,2-3,27H2,1H3
InChIKeyMANLKIYCGXOULS-UHFFFAOYSA-N
MW512.17 g/mol
LogP5.72
Rot. Bonds3

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

5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172763724) has the molecular formula C16H11BrF9N3O and a molecular weight of 512.17 g/mol. Its IUPAC name is 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172763724
Molecular FormulaC16H11BrF9N3O
Molecular Weight512.17 g/mol
Exact Mass510.99
IUPAC Name5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C16H11BrF9N3O/c1-2-3-29-12(28-11(16(24,25)26)10(27)13(29)30)7-4-6(14(18,19)20)5-8(9(7)17)15(21,22)23/h4-5H,2-3,27H2,1H3
InChIKeyMANLKIYCGXOULS-UHFFFAOYSA-N
XLogP5.72
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.17
LogP ≤ 55.72
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-[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-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-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172749796
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-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 172797110

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one (CID 172763724) is 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one is CCCn1c(-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-propyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is MANLKIYCGXOULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF9N3O/c1-2-3-29-12(28-11(16(24,25)26)10(27)13(29)30)7-4-6(14(18,19)20)5-8(9(7)17)15(21,22)23/h4-5H,2-3,27H2,1H3.
What are the key properties of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 512.17 g/mol, XLogP of 5.72, 3 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-propyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172763724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).