2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C14H21F3N4O — CID 136741336

IUPAC2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC1CCN(CCCNc2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C14H21F3N4O/c1-10-3-7-21(8-4-10)6-2-5-18-13-19-11(14(15,16)17)9-12(22)20-13/h9-10H,2-8H2,1H3,(H2,18,19,20,22)
InChIKeyBYRLZEFGJMGIFU-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.32
Rot. Bonds5

About 2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741336) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741336
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC1CCN(CCCNc2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C14H21F3N4O/c1-10-3-7-21(8-4-10)6-2-5-18-13-19-11(14(15,16)17)9-12(22)20-13/h9-10H,2-8H2,1H3,(H2,18,19,20,22)
InChIKeyBYRLZEFGJMGIFU-UHFFFAOYSA-N
XLogP2.32
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
6-(4-{[4-(Difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 126943966
2-[3-(diethylamino)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136350744
2-[(2-methylcyclohexyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136350754

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741336) is 2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC1CCN(CCCNc2nc(C(F)(F)F)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is BYRLZEFGJMGIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-10-3-7-21(8-4-10)6-2-5-18-13-19-11(14(15,16)17)9-12(22)20-13/h9-10H,2-8H2,1H3,(H2,18,19,20,22).
What are the key properties of 2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 318.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperidin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).