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

C11H14F3N3O — CID 136976589

IUPAC2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCCCC(F)(F)F)nc(C2CC2)[nH]1
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)4-1-5-15-8-6-9(18)17-10(16-8)7-2-3-7/h6-7H,1-5H2,(H2,15,16,17,18)
InChIKeyOJURPTRHFDMBMS-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.40
Rot. Bonds5

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

2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (PubChem CID 136976589) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
PubChem CID136976589
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCCCC(F)(F)F)nc(C2CC2)[nH]1
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)4-1-5-15-8-6-9(18)17-10(16-8)7-2-3-7/h6-7H,1-5H2,(H2,15,16,17,18)
InChIKeyOJURPTRHFDMBMS-UHFFFAOYSA-N
XLogP2.40
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.40
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-(2,2-difluorocyclopropyl)-1H-pyrimidin-6-one
CID 163300929
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-ethyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736696
2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736697
2-cyclopropyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737806
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
2-cyclopropyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790773
4-(propylamino)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802783
2-methyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819404

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (CID 136976589) is 2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is O=c1cc(NCCCC(F)(F)F)nc(C2CC2)[nH]1.
What is the InChIKey of 2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The InChIKey is OJURPTRHFDMBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c12-11(13,14)4-1-5-15-8-6-9(18)17-10(16-8)7-2-3-7/h6-7H,1-5H2,(H2,15,16,17,18).
What are the key properties of 2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one has a molecular weight of 261.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).