2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one

C12H18F3N3O — CID 136976595

IUPAC2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C12H18F3N3O/c1-8(2)11-17-9(7-10(19)18-11)16-6-4-3-5-12(13,14)15/h7-8H,3-6H2,1-2H3,(H2,16,17,18,19)
InChIKeyUOLZBADFTABACQ-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.04
Rot. Bonds6

About 2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one

2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (PubChem CID 136976595) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
PubChem CID136976595
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C12H18F3N3O/c1-8(2)11-17-9(7-10(19)18-11)16-6-4-3-5-12(13,14)15/h7-8H,3-6H2,1-2H3,(H2,16,17,18,19)
InChIKeyUOLZBADFTABACQ-UHFFFAOYSA-N
XLogP3.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.04
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

6-[(4,4-Difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one
CID 177233933
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136728227
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136728234
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136728236
2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786687
2-cyclopropyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786691
2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786694
4-(propylamino)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802783
2-methyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819404
2-cyclopropyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819409
2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819414
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136932125

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (CID 136976595) is 2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is CC(C)c1nc(NCCCCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The InChIKey is UOLZBADFTABACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-8(2)11-17-9(7-10(19)18-11)16-6-4-3-5-12(13,14)15/h7-8H,3-6H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one has a molecular weight of 277.29 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).