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

C9H12F3N3O — CID 136786687

IUPAC2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NC(C)CC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-5(4-9(10,11)12)13-7-3-8(16)15-6(2)14-7/h3,5H,4H2,1-2H3,(H2,13,14,15,16)
InChIKeyZCNUPVQWLCKJIP-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.83
Rot. Bonds3

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

2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136786687) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136786687
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NC(C)CC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-5(4-9(10,11)12)13-7-3-8(16)15-6(2)14-7/h3,5H,4H2,1-2H3,(H2,13,14,15,16)
InChIKeyZCNUPVQWLCKJIP-UHFFFAOYSA-N
XLogP1.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

6-[(4,4-Difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one
CID 177233933
4-(methylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135978395
4-[(propan-2-ylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095368
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-(1-aminoethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103137
4-(difluoromethyl)-2-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 136103314
2-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103316
2-(ethylaminomethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103352
2-(2-aminopropyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103356
4-(difluoromethyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
CID 136103395
2-(2-aminopropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103397

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one (CID 136786687) is 2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one is Cc1nc(NC(C)CC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is ZCNUPVQWLCKJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-5(4-9(10,11)12)13-7-3-8(16)15-6(2)14-7/h3,5H,4H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 235.21 g/mol, XLogP of 1.83, 3 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-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136786687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).