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

C7H8F3N3O — CID 137273196

IUPAC4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(Nc1cc(=O)[nH]cn1)C(F)(F)F
InChIInChI=1S/C7H8F3N3O/c1-4(7(8,9)10)13-5-2-6(14)12-3-11-5/h2-4H,1H3,(H2,11,12,13,14)
InChIKeyPOEQXYLIVXZVHK-UHFFFAOYSA-N
MW207.16 g/mol
LogP1.13
Rot. Bonds2

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

4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 137273196) has the molecular formula C7H8F3N3O and a molecular weight of 207.16 g/mol. Its IUPAC name is 4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID137273196
Molecular FormulaC7H8F3N3O
Molecular Weight207.16 g/mol
Exact Mass207.06
IUPAC Name4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(Nc1cc(=O)[nH]cn1)C(F)(F)F
InChIInChI=1S/C7H8F3N3O/c1-4(7(8,9)10)13-5-2-6(14)12-3-11-5/h2-4H,1H3,(H2,11,12,13,14)
InChIKeyPOEQXYLIVXZVHK-UHFFFAOYSA-N
XLogP1.13
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-6-fluoro-1H-pyrimidin-4-one
CID 135506826
2-(Ethylamino)-6-(trifluoromethyl)-4-pyrimidinol
CID 135484722
4-(Ethylamino)-6-hydroxypyrimidine
CID 135577485
4-Hydroxy-2-(isopropylamino)-6-(trifluoromethyl)pyrimidine
CID 135410011
2-(butan-2-ylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136388259
4-[2-aminoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728230
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728238
4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736694
2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741329
2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786687
5-iodo-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786690
4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786693

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one (CID 137273196) is 4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one is CC(Nc1cc(=O)[nH]cn1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is POEQXYLIVXZVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c1-4(7(8,9)10)13-5-2-6(14)12-3-11-5/h2-4H,1H3,(H2,11,12,13,14).
What are the key properties of 4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one?
4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 207.16 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137273196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).