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

C12H16F3N3O — CID 136976593

IUPAC2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCCCCC(F)(F)F)nc(C2CC2)[nH]1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)5-1-2-6-16-9-7-10(19)18-11(17-9)8-3-4-8/h7-8H,1-6H2,(H2,16,17,18,19)
InChIKeyWKAZGUZFUVLGFB-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.79
Rot. Bonds6

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

2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (PubChem CID 136976593) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
PubChem CID136976593
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCCCCC(F)(F)F)nc(C2CC2)[nH]1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)5-1-2-6-16-9-7-10(19)18-11(17-9)8-3-4-8/h7-8H,1-6H2,(H2,16,17,18,19)
InChIKeyWKAZGUZFUVLGFB-UHFFFAOYSA-N
XLogP2.79
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.79
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

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-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
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
2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842341
2-cyclopropyl-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136849690
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136932125
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136932127
2-methyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956608
2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957049

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (CID 136976593) is 2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is O=c1cc(NCCCCC(F)(F)F)nc(C2CC2)[nH]1.
What is the InChIKey of 2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The InChIKey is WKAZGUZFUVLGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)5-1-2-6-16-9-7-10(19)18-11(17-9)8-3-4-8/h7-8H,1-6H2,(H2,16,17,18,19).
What are the key properties of 2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one has a molecular weight of 275.27 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).