4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one

C9H12F3N3O — CID 136957057

IUPAC4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCCCCC(F)(F)F)nc[nH]1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)3-1-2-4-13-7-5-8(16)15-6-14-7/h5-6H,1-4H2,(H2,13,14,15,16)
InChIKeyALSZLAFSMRPNCL-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.91
Rot. Bonds5

About 4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one

4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (PubChem CID 136957057) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
PubChem CID136957057
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCCCCC(F)(F)F)nc[nH]1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)3-1-2-4-13-7-5-8(16)15-6-14-7/h5-6H,1-4H2,(H2,13,14,15,16)
InChIKeyALSZLAFSMRPNCL-UHFFFAOYSA-N
XLogP1.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 137015545
4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine
CID 115523207
2-N-(5,5,5-trifluoropentyl)pyridine-2,4-diamine
CID 115515530
4-(3-morpholin-4-ylpropylamino)-1H-pyrimidin-6-one
CID 136956037
2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959337
4-[2-(1-methylpiperidin-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 137015708
4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136956783
4-(2-thiophen-2-ylethylamino)-1H-pyrimidin-6-one
CID 136973753
4-(2-bromoprop-2-enylamino)-1H-pyrimidin-6-one
CID 136976981
2-N-(5,5,5-trifluoropentyl)pyrazine-2,5-diamine
CID 115523020
3-(5,5,5-trifluoropentylamino)cyclopent-2-en-1-one
CID 104788656
5-methyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid
CID 137015828

Frequently Asked Questions

What is the IUPAC name of 4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (CID 136957057) is 4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is O=c1cc(NCCCCC(F)(F)F)nc[nH]1.
What is the InChIKey of 4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The InChIKey is ALSZLAFSMRPNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c10-9(11,12)3-1-2-4-13-7-5-8(16)15-6-14-7/h5-6H,1-4H2,(H2,13,14,15,16).
What are the key properties of 4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one has a molecular weight of 235.21 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).