5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C8H5F3N2O2 — CID 169485474

IUPAC5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1C#CCO
InChIInChI=1S/C8H5F3N2O2/c9-8(10,11)6-5(2-1-3-14)7(15)13-4-12-6/h4,14H,3H2,(H,12,13,15)
InChIKeyBUCUAVDRIQCIRD-UHFFFAOYSA-N
MW218.13 g/mol
LogP0.13
Rot. Bonds

About 5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 169485474) has the molecular formula C8H5F3N2O2 and a molecular weight of 218.13 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID169485474
Molecular FormulaC8H5F3N2O2
Molecular Weight218.13 g/mol
Exact Mass218.03
IUPAC Name5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1C#CCO
InChIInChI=1S/C8H5F3N2O2/c9-8(10,11)6-5(2-1-3-14)7(15)13-4-12-6/h4,14H,3H2,(H,12,13,15)
InChIKeyBUCUAVDRIQCIRD-UHFFFAOYSA-N
XLogP0.13
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136758159
5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135850586
5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 170820519
3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol
CID 169485542
5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 171858584
4-hydroxy-5-[4-(methylamino)but-1-ynyl]-1H-pyrimidin-6-one
CID 170463978
5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 151504081
methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
CID 170501498
5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 135997677
5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one
CID 136931250
5-chloro-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one
CID 135627623
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136785592

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 169485474) is 5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(C(F)(F)F)c1C#CCO.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is BUCUAVDRIQCIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O2/c9-8(10,11)6-5(2-1-3-14)7(15)13-4-12-6/h4,14H,3H2,(H,12,13,15).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 218.13 g/mol, XLogP of 0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 169485474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).