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

C14H8F9N3O — CID 172753999

IUPAC5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C14H8F9N3O/c1-26-10(25-9(14(21,22)23)8(24)11(26)27)6-3-2-5(12(15,16)17)4-7(6)13(18,19)20/h2-4H,24H2,1H3
InChIKeyKTNFLHHLQRAIOE-UHFFFAOYSA-N
MW405.22 g/mol
LogP4.09
Rot. Bonds1

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

5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172753999) has the molecular formula C14H8F9N3O and a molecular weight of 405.22 g/mol. Its IUPAC name is 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172753999
Molecular FormulaC14H8F9N3O
Molecular Weight405.22 g/mol
Exact Mass405.05
IUPAC Name5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C14H8F9N3O/c1-26-10(25-9(14(21,22)23)8(24)11(26)27)6-3-2-5(12(15,16)17)4-7(6)13(18,19)20/h2-4H,24H2,1H3
InChIKeyKTNFLHHLQRAIOE-UHFFFAOYSA-N
XLogP4.09
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-2-(4-(trifluoromethyl)phenyl)pyrimidin-4-ol
CID 135435537
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
2-(4-Methylphenyl)-6-(trifluoromethyl)-4-pyrimidinol
CID 135406355
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
2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135416995
2-{3-[(2,4-dimethyl-3-oxo-1-piperazinyl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 135887636
2-(4-{[ethyl(methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 135966358
5-methyl-2-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136030023
2-{4-[(dimethylamino)methyl]phenyl}-5-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 136086527
3-Butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 17979387

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (CID 172753999) is 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is Cn1c(-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-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is KTNFLHHLQRAIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F9N3O/c1-26-10(25-9(14(21,22)23)8(24)11(26)27)6-3-2-5(12(15,16)17)4-7(6)13(18,19)20/h2-4H,24H2,1H3.
What are the key properties of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 405.22 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172753999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).