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

C10H14F3N3O — CID 136976587

IUPAC2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NCCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H14F3N3O/c1-2-7-15-8(6-9(17)16-7)14-5-3-4-10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,16,17)
InChIKeySUSCTCGMJAECLF-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.09
Rot. Bonds5

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

2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (PubChem CID 136976587) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
PubChem CID136976587
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NCCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H14F3N3O/c1-2-7-15-8(6-9(17)16-7)14-5-3-4-10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,16,17)
InChIKeySUSCTCGMJAECLF-UHFFFAOYSA-N
XLogP2.09
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.09
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-(methylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135978395
4-(ethylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095578
4-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095842
2-(3-aminopropyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103200
2-(3-aminopropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103302
2-(2-aminopropyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103356
2-(2-aminopropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103397
2-(1-aminopropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103400
4-(difluoromethyl)-2-[2-(methylamino)ethyl]-1H-pyrimidin-6-one
CID 136103440
2-[2-(methylamino)ethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103461
4-(aminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283617
4-(methylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283618

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (CID 136976587) is 2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is CCc1nc(NCCCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The InChIKey is SUSCTCGMJAECLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-2-7-15-8(6-9(17)16-7)14-5-3-4-10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one has a molecular weight of 249.24 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).