4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine

C14H18N2O2 — CID 22599900

IUPAC4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine
SMILESCC#CCOc1cc(OC2CCCC2C)ncn1
InChIInChI=1S/C14H18N2O2/c1-3-4-8-17-13-9-14(16-10-15-13)18-12-7-5-6-11(12)2/h9-12H,5-8H2,1-2H3
InChIKeyDOUMJFJFSFVNTI-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.45
Rot. Bonds4

About 4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine

4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine (PubChem CID 22599900) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine
PubChem CID22599900
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine
SMILESCC#CCOc1cc(OC2CCCC2C)ncn1
InChIInChI=1S/C14H18N2O2/c1-3-4-8-17-13-9-14(16-10-15-13)18-12-7-5-6-11(12)2/h9-12H,5-8H2,1-2H3
InChIKeyDOUMJFJFSFVNTI-UHFFFAOYSA-N
XLogP2.45
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine (CID 22599900) is 4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine is CC#CCOc1cc(OC2CCCC2C)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine?
The InChIKey is DOUMJFJFSFVNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-4-8-17-13-9-14(16-10-15-13)18-12-7-5-6-11(12)2/h9-12H,5-8H2,1-2H3.
What are the key properties of 4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine?
4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine has a molecular weight of 246.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-6-(2-methylcyclopentyl)oxypyrimidine is sourced from PubChem (CID 22599900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).