5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

C11H16F3N3O — CID 114206307

IUPAC5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESCC(C)NCc1cnc(CCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H16F3N3O/c1-7(2)15-5-8-6-16-9(17-10(8)18)3-4-11(12,13)14/h6-7,15H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyHVXSVSKJNBBPMP-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.76
Rot. Bonds5

About 5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (PubChem CID 114206307) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
PubChem CID114206307
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESCC(C)NCc1cnc(CCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H16F3N3O/c1-7(2)15-5-8-6-16-9(17-10(8)18)3-4-11(12,13)14/h6-7,15H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyHVXSVSKJNBBPMP-UHFFFAOYSA-N
XLogP1.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-butan-2-yl-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]prop-2-enamide
CID 173754849
2-cyclopropyl-N-isopropyl-6-oxo-N-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxamide
CID 74232881
5-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 104189956
5-(aminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 104189962
2-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 114206255
5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 114206257
5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 114206280
5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 114206336
2-(3,3-difluorocyclopentyl)-5-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 114217064
2-(2-aminopropyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197488
2-[3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine
CID 66581406
2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine
CID 89492717

Frequently Asked Questions

What is the IUPAC name of 5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (CID 114206307) is 5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is CC(C)NCc1cnc(CCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The InChIKey is HVXSVSKJNBBPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-7(2)15-5-8-6-16-9(17-10(8)18)3-4-11(12,13)14/h6-7,15H,3-5H2,1-2H3,(H,16,17,18).
What are the key properties of 5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one has a molecular weight of 263.26 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114206307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).