4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine

C15H11F3N2O — CID 22599736

IUPAC4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine
SMILESCC#CCOc1cc(C(F)(F)c2ccccc2F)ncn1
InChIInChI=1S/C15H11F3N2O/c1-2-3-8-21-14-9-13(19-10-20-14)15(17,18)11-6-4-5-7-12(11)16/h4-7,9-10H,8H2,1H3
InChIKeyDJIVMZBNXCVUGQ-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.16
Rot. Bonds4

About 4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine

4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine (PubChem CID 22599736) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine
PubChem CID22599736
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine
SMILESCC#CCOc1cc(C(F)(F)c2ccccc2F)ncn1
InChIInChI=1S/C15H11F3N2O/c1-2-3-8-21-14-9-13(19-10-20-14)15(17,18)11-6-4-5-7-12(11)16/h4-7,9-10H,8H2,1H3
InChIKeyDJIVMZBNXCVUGQ-UHFFFAOYSA-N
XLogP3.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Enecadin
CID 6433114
4-(4-Fluorophenyl)-2-methyl-6-(5-piperidinopentyloxy)pyrimidine hydrochloride
CID 9800750
4-Ethoxyquinazoline
CID 589708
N,N-dimethyl-3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropan-1-amine
CID 118723002
N,N-diethyl-3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropan-1-amine
CID 118723003
3-(6-methyl-2-phenylpyrimidin-4-yl)oxy-N,N-dipropylpropan-1-amine
CID 118723335
4-Ethyl-2-phenyl-6-(3-piperidin-1-ylpropoxy)pyrimidine
CID 118723336
2-Phenyl-4-(3-piperidin-1-ylpropoxy)-6-propylpyrimidine
CID 118723337
2-Phenyl-4-(3-piperidin-1-ylpropoxy)-6-(trifluoromethyl)pyrimidine
CID 118723340
N-benzyl-4-cyclohexyloxy-6-methylpyrimidin-2-amine
CID 697245
4-Methoxy-6-phenyl-2-pyrimidinamine
CID 676910
4-(4-Butoxy-phenyl)-pyrimidine
CID 11264664

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine (CID 22599736) is 4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine is CC#CCOc1cc(C(F)(F)c2ccccc2F)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine?
The InChIKey is DJIVMZBNXCVUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c1-2-3-8-21-14-9-13(19-10-20-14)15(17,18)11-6-4-5-7-12(11)16/h4-7,9-10H,8H2,1H3.
What are the key properties of 4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine?
4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine has a molecular weight of 292.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-6-[difluoro-(2-fluorophenyl)methyl]pyrimidine is sourced from PubChem (CID 22599736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).