2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H8ClF3N2O — CID 139630435

IUPAC2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(Cc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C12H8ClF3N2O/c13-8-3-1-7(2-4-8)5-10-17-9(12(14,15)16)6-11(19)18-10/h1-4,6H,5H2,(H,17,18,19)
InChIKeyLEMBPKBGSYKWDH-UHFFFAOYSA-N
MW288.66 g/mol
LogP3.03
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 139630435) has the molecular formula C12H8ClF3N2O and a molecular weight of 288.66 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID139630435
Molecular FormulaC12H8ClF3N2O
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC Name2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(Cc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C12H8ClF3N2O/c13-8-3-1-7(2-4-8)5-10-17-9(12(14,15)16)6-11(19)18-10/h1-4,6H,5H2,(H,17,18,19)
InChIKeyLEMBPKBGSYKWDH-UHFFFAOYSA-N
XLogP3.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-2-methyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 753151
2-(4-Chlorophenyl)-6-methyl-4-pyrimidinol
CID 135473093
3-(4-chlorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 753150
6-(Chloromethyl)-2-(2,6-dichlorobenzyl)pyrimidin-4-ol
CID 135445552
2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one
CID 135418771
3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 956210
5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 1298403
5-(2-Chlorobenzyl)-2,6-dimethyl-4-pyrimidinol
CID 135475132
5-(chloromethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 51357085
3-(4-Chlorophenyl)-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 51357366
2-(4-Chloro-benzylamino)-6-trifluoromethyl-pyrimidin-4-ol
CID 135432878
2-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135495020

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 139630435) is 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(Cc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LEMBPKBGSYKWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O/c13-8-3-1-7(2-4-8)5-10-17-9(12(14,15)16)6-11(19)18-10/h1-4,6H,5H2,(H,17,18,19).
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 288.66 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 139630435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).