1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone

C14H12F3N3O — CID 59517575

IUPAC1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone
SMILESCN(C)c1nc(-c2ccccc2)ncc1C(=O)C(F)(F)F
InChIInChI=1S/C14H12F3N3O/c1-20(2)13-10(11(21)14(15,16)17)8-18-12(19-13)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyBLGWRDOFAYIYSC-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.95
Rot. Bonds3

About 1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone

1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone (PubChem CID 59517575) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone
PubChem CID59517575
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone
SMILESCN(C)c1nc(-c2ccccc2)ncc1C(=O)C(F)(F)F
InChIInChI=1S/C14H12F3N3O/c1-20(2)13-10(11(21)14(15,16)17)8-18-12(19-13)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyBLGWRDOFAYIYSC-UHFFFAOYSA-N
XLogP2.95
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone (CID 59517575) is 1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone is CN(C)c1nc(-c2ccccc2)ncc1C(=O)C(F)(F)F.
What is the InChIKey of 1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is BLGWRDOFAYIYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c1-20(2)13-10(11(21)14(15,16)17)8-18-12(19-13)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of 1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone?
1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 295.26 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 59517575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).