4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one

C9H5F3N4O — CID 137000861

IUPAC4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cncnc2)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H5F3N4O/c10-9(11,12)8-15-6(1-7(17)16-8)5-2-13-4-14-3-5/h1-4H,(H,15,16,17)
InChIKeyLRFUECFARUDKSO-UHFFFAOYSA-N
MW242.16 g/mol
LogP1.25
Rot. Bonds1

About 4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one

4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137000861) has the molecular formula C9H5F3N4O and a molecular weight of 242.16 g/mol. Its IUPAC name is 4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137000861
Molecular FormulaC9H5F3N4O
Molecular Weight242.16 g/mol
Exact Mass242.04
IUPAC Name4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cncnc2)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H5F3N4O/c10-9(11,12)8-15-6(1-7(17)16-8)5-2-13-4-14-3-5/h1-4H,(H,15,16,17)
InChIKeyLRFUECFARUDKSO-UHFFFAOYSA-N
XLogP1.25
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802824
5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
CID 136802883
4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137000859
4-(4-fluoro-3-methylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802815
4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802817
6-pyrimidin-5-yl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106516207
4-(2-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137000862
2-propyl-4-pyrimidin-5-yl-1H-pyrimidin-6-one
CID 136692372
4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136767104
2-tert-butyl-4-(4-tert-butylphenyl)-1H-pyrimidin-6-one
CID 136692476
2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137107220
4-pyridin-4-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 139891889

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137000861) is 4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(-c2cncnc2)nc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LRFUECFARUDKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O/c10-9(11,12)8-15-6(1-7(17)16-8)5-2-13-4-14-3-5/h1-4H,(H,15,16,17).
What are the key properties of 4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 242.16 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137000861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).