1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one

C22H21F3N2O2 — CID 134565998

IUPAC1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESCCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2CC)nc1=O
InChIInChI=1S/C22H21F3N2O2/c1-3-16-17(11-8-12-18(16)22(23,24)25)20-26-21(28)19(29-4-2)14-27(20)13-15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3
InChIKeyCIDQVVXCQPYWHQ-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.94
Rot. Bonds6

About 1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one

1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 134565998) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID134565998
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESCCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2CC)nc1=O
InChIInChI=1S/C22H21F3N2O2/c1-3-16-17(11-8-12-18(16)22(23,24)25)20-26-21(28)19(29-4-2)14-27(20)13-15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3
InChIKeyCIDQVVXCQPYWHQ-UHFFFAOYSA-N
XLogP4.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Biphenyl-3-Yl)-5-Hydroxy-3-Methylpyrimidin-4(3h)-One
CID 69929269
1-Benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one
CID 155110230
1-Benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one
CID 134290202
5-Methoxy-2-[3-(trifluoromethyl)phenyl]-4-pyrimidinol
CID 1491565
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one
CID 91810824
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565200
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one
CID 134565214
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565295
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565299
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565300
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565301
2-[[2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile
CID 134565305

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 134565998) is 1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one is CCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2CC)nc1=O.
What is the InChIKey of 1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is CIDQVVXCQPYWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-3-16-17(11-8-12-18(16)22(23,24)25)20-26-21(28)19(29-4-2)14-27(20)13-15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of 1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one?
1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 402.42 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-ethoxy-2-[2-ethyl-3-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 134565998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).