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

C15H13F6N3O — CID 172749200

IUPAC5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one
SMILESCCn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C)c(N)c1=O
InChIInChI=1S/C15H13F6N3O/c1-3-24-12(23-7(2)11(22)13(24)25)9-5-4-8(14(16,17)18)6-10(9)15(19,20)21/h4-6H,3,22H2,1-2H3
InChIKeyKDIAUGOXBSDWBB-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.86
Rot. Bonds2

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

5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one (PubChem CID 172749200) has the molecular formula C15H13F6N3O and a molecular weight of 365.28 g/mol. Its IUPAC name is 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one
PubChem CID172749200
Molecular FormulaC15H13F6N3O
Molecular Weight365.28 g/mol
Exact Mass365.10
IUPAC Name5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one
SMILESCCn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C)c(N)c1=O
InChIInChI=1S/C15H13F6N3O/c1-3-24-12(23-7(2)11(22)13(24)25)9-5-4-8(14(16,17)18)6-10(9)15(19,20)21/h4-6H,3,22H2,1-2H3
InChIKeyKDIAUGOXBSDWBB-UHFFFAOYSA-N
XLogP3.86
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.86
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
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
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
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
4-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 136152206
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-ethyl-6-methylpyrimidin-4-one?
The IUPAC name of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one (CID 172749200) is 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one is CCn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C)c(N)c1=O.
What is the InChIKey of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one?
The InChIKey is KDIAUGOXBSDWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6N3O/c1-3-24-12(23-7(2)11(22)13(24)25)9-5-4-8(14(16,17)18)6-10(9)15(19,20)21/h4-6H,3,22H2,1-2H3.
What are the key properties of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one?
5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one has a molecular weight of 365.28 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-ethyl-6-methylpyrimidin-4-one is sourced from PubChem (CID 172749200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).