(2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone

C19H21F3N4O — CID 112847284

IUPAC(2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
SMILESCCC1CCCCN1C(=O)c1cc(Nc2ccc(F)c(F)c2F)nc(C)n1
InChIInChI=1S/C19H21F3N4O/c1-3-12-6-4-5-9-26(12)19(27)15-10-16(24-11(2)23-15)25-14-8-7-13(20)17(21)18(14)22/h7-8,10,12H,3-6,9H2,1-2H3,(H,23,24,25)
InChIKeyYAORJRJIZKILAB-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.35
Rot. Bonds4

About (2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone

(2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone (PubChem CID 112847284) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is (2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
PubChem CID112847284
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name(2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
SMILESCCC1CCCCN1C(=O)c1cc(Nc2ccc(F)c(F)c2F)nc(C)n1
InChIInChI=1S/C19H21F3N4O/c1-3-12-6-4-5-9-26(12)19(27)15-10-16(24-11(2)23-15)25-14-8-7-13(20)17(21)18(14)22/h7-8,10,12H,3-6,9H2,1-2H3,(H,23,24,25)
InChIKeyYAORJRJIZKILAB-UHFFFAOYSA-N
XLogP4.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 112847243
(6-anilino-2-methylpyrimidin-4-yl)-(2-ethylpiperidin-1-yl)methanone
CID 112847218
(2-ethylpiperidin-1-yl)-[6-(2,3,4-trifluoroanilino)-3-pyridinyl]methanone
CID 109161690
[6-(diethylamino)-2-methylpyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109373283
(2-ethylpiperidin-1-yl)-[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]methanone
CID 109366377
(2-ethylpiperidin-1-yl)-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109365400
N-(4-ethylphenyl)-2-methyl-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
CID 112849470
[6-(4-chloroanilino)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109354979
[6-[(2S)-2-ethylpiperidine-1-carbonyl]-2-pyridinyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 40585097
[5-(2,5-dimethylanilino)pyrazin-2-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109288505
[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109319725
[6-(3,5-dimethylanilino)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109354967

Frequently Asked Questions

What is the IUPAC name of (2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone?
The IUPAC name of (2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone (CID 112847284) is (2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone.
What is the SMILES notation for (2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone?
The canonical SMILES for (2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone is CCC1CCCCN1C(=O)c1cc(Nc2ccc(F)c(F)c2F)nc(C)n1.
What is the InChIKey of (2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone?
The InChIKey is YAORJRJIZKILAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-3-12-6-4-5-9-26(12)19(27)15-10-16(24-11(2)23-15)25-14-8-7-13(20)17(21)18(14)22/h7-8,10,12H,3-6,9H2,1-2H3,(H,23,24,25).
What are the key properties of (2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone?
(2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone has a molecular weight of 378.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpiperidin-1-yl)-[2-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 112847284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).