2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H15F3N4O — CID 136741444

IUPAC2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(NCC2CCNCC2)[nH]1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)8-5-9(19)18-10(17-8)16-6-7-1-3-15-4-2-7/h5,7,15H,1-4,6H2,(H2,16,17,18,19)
InChIKeyNTYBYEHFLARWBQ-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.20
Rot. Bonds3

About 2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741444) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741444
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(NCC2CCNCC2)[nH]1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)8-5-9(19)18-10(17-8)16-6-7-1-3-15-4-2-7/h5,7,15H,1-4,6H2,(H2,16,17,18,19)
InChIKeyNTYBYEHFLARWBQ-UHFFFAOYSA-N
XLogP1.20
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Piperazin-1-yl-6-trifluoromethyl-3H-pyrimidin-4-one
CID 136103243
4-(difluoromethyl)-2-(3-ethenylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136127218
4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137160189
2-(4-Aminopiperidin-1-yl)-3-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 97619980
2-[(3S)-3-aminopiperidin-1-yl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 97619981
2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 97619982
2-(3-Aminopiperidin-1-yl)-3-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 102549309
N-cyclopentyl-4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidine-1-carboxamide
CID 126943388
3-Methyl-6-(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 126943529
N-cyclopentyl-4-{[4-(difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}piperidine-1-carboxamide
CID 126943828
4-(difluoromethyl)-2-piperidin-4-yl-1H-pyrimidin-6-one
CID 136103165
2-piperidin-4-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103186

Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741444) is 2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(NCC2CCNCC2)[nH]1.
What is the InChIKey of 2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is NTYBYEHFLARWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c12-11(13,14)8-5-9(19)18-10(17-8)16-6-7-1-3-15-4-2-7/h5,7,15H,1-4,6H2,(H2,16,17,18,19).
What are the key properties of 2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 276.26 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-4-ylmethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).