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

C9H12F3N3O — CID 136957049

IUPAC2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NCCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-6-14-7(5-8(16)15-6)13-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16)
InChIKeyZBCJOBOWFFJRMV-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.83
Rot. Bonds4

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

2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (PubChem CID 136957049) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
PubChem CID136957049
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NCCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-6-14-7(5-8(16)15-6)13-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16)
InChIKeyZBCJOBOWFFJRMV-UHFFFAOYSA-N
XLogP1.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.83
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
2-Methyl-6-(methylamino)-4-pyrimidinol
CID 135577483
2-(3-aminopropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103302
2-(2-aminopropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103397
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-(methylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283618
4-(ethylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283621
4-amino-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288760
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136728227
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136728229
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136728234

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (CID 136957049) is 2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is Cc1nc(NCCCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The InChIKey is ZBCJOBOWFFJRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6-14-7(5-8(16)15-6)13-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16).
What are the key properties of 2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one has a molecular weight of 235.21 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).