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

C17H14F9N3O — CID 172740483

IUPAC5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCCn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C17H14F9N3O/c1-2-3-6-29-13(28-12(17(24,25)26)11(27)14(29)30)9-5-4-8(15(18,19)20)7-10(9)16(21,22)23/h4-5,7H,2-3,6,27H2,1H3
InChIKeyJAKRZFFQXKNDBY-UHFFFAOYSA-N
MW447.30 g/mol
LogP5.35
Rot. Bonds4

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

5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172740483) has the molecular formula C17H14F9N3O and a molecular weight of 447.30 g/mol. Its IUPAC name is 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172740483
Molecular FormulaC17H14F9N3O
Molecular Weight447.30 g/mol
Exact Mass447.10
IUPAC Name5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCCn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C17H14F9N3O/c1-2-3-6-29-13(28-12(17(24,25)26)11(27)14(29)30)9-5-4-8(15(18,19)20)7-10(9)16(21,22)23/h4-5,7H,2-3,6,27H2,1H3
InChIKeyJAKRZFFQXKNDBY-UHFFFAOYSA-N
XLogP5.35
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.30
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Dipropylamino-3-ethyl-6-methyl-2-(2,4,6-trimethyl-phenyl)-3H-pyrimidin-4-one
CID 22324340
5-Dipropylamino-3,6-dimethyl-2-(2,4,6-trimethyl-phenyl)-3H-pyrimidin-4-one
CID 44318119
N-[(3,4-dimethylphenyl)methyl]-2-(4-fluorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 136262727
5-(Dipropylamino)-6-methyl-3-(2-pyrrolidin-1-ylethyl)-2-(2,4,6-trimethylphenyl)pyrimidin-4-one
CID 22324322
5-(dipropylamino)-4-methyl-2-(2,4,6-trimethylphenyl)-1H-pyrimidin-6-one
CID 135553005
5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 135996414
7-Methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 16234909
2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135416995
4-{3-[5-Methyl-6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]benzyl}-1,4-diazepan-2-one
CID 135859874
5-fluoro-6-methyl-2-(4-{[methyl(2-phenylethyl)amino]methyl}phenyl)pyrimidin-4(3H)-one
CID 135873067
6-(difluoromethyl)-2-[3-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)phenyl]pyrimidin-4(3H)-one
CID 135876524
2-{3-[(2,4-dimethyl-3-oxo-1-piperazinyl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 135887636

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one (CID 172740483) is 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one is CCCCn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O.
What is the InChIKey of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is JAKRZFFQXKNDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F9N3O/c1-2-3-6-29-13(28-12(17(24,25)26)11(27)14(29)30)9-5-4-8(15(18,19)20)7-10(9)16(21,22)23/h4-5,7H,2-3,6,27H2,1H3.
What are the key properties of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 447.30 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-butyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172740483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).