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

C15H13FN2O — CID 22599708

IUPAC4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine
SMILESCC#CCOc1cc(Cc2ccc(F)cc2)ncn1
InChIInChI=1S/C15H13FN2O/c1-2-3-8-19-15-10-14(17-11-18-15)9-12-4-6-13(16)7-5-12/h4-7,10-11H,8-9H2,1H3
InChIKeySPKAECBHWPJUCD-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.61
Rot. Bonds4

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

4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine (PubChem CID 22599708) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine
PubChem CID22599708
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine
SMILESCC#CCOc1cc(Cc2ccc(F)cc2)ncn1
InChIInChI=1S/C15H13FN2O/c1-2-3-8-19-15-10-14(17-11-18-15)9-12-4-6-13(16)7-5-12/h4-7,10-11H,8-9H2,1H3
InChIKeySPKAECBHWPJUCD-UHFFFAOYSA-N
XLogP2.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.61
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-Methoxyquinazoline
CID 27831
4-(2-(4-(4-[18F]Fluoro-butyl)-phenyl)ethoxy) quinazoline
CID 11151464
4-(Cyclohexyloxy)quinazoline
CID 44591868
2,4-Diphenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine
CID 118723352
4-Ethoxyquinazoline
CID 589708
4-Methyl-2-phenyl-6-(3-piperidin-1-ylpropoxy)pyrimidine
CID 21760780
4-Methyl-6-[3-(4-methylpiperidin-1-yl)propoxy]-2-phenylpyrimidine
CID 118722990
4-[3-(3,5-Dimethylpiperidin-1-yl)propoxy]-6-methyl-2-phenylpyrimidine
CID 118722991
4-Methyl-2-phenyl-6-(3-pyrrolidin-1-ylpropoxy)pyrimidine
CID 118723001
N,N-dimethyl-3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropan-1-amine
CID 118723002

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine (CID 22599708) is 4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine is CC#CCOc1cc(Cc2ccc(F)cc2)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine?
The InChIKey is SPKAECBHWPJUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-2-3-8-19-15-10-14(17-11-18-15)9-12-4-6-13(16)7-5-12/h4-7,10-11H,8-9H2,1H3.
What are the key properties of 4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine?
4-but-2-ynoxy-6-[(4-fluorophenyl)methyl]pyrimidine has a molecular weight of 256.28 g/mol, XLogP of 2.61, 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-[(4-fluorophenyl)methyl]pyrimidine is sourced from PubChem (CID 22599708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).