4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine

C15H20N2O2 — CID 69429823

IUPAC4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine
SMILESCC#CCOc1cc(O[C@@H]2CCCC[C@@H]2C)ncn1
InChIInChI=1S/C15H20N2O2/c1-3-4-9-18-14-10-15(17-11-16-14)19-13-8-6-5-7-12(13)2/h10-13H,5-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyCEBXOKKMKYFKQI-QWHCGFSZSA-N
MW260.34 g/mol
LogP2.84
Rot. Bonds4

About 4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine

4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine (PubChem CID 69429823) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine
PubChem CID69429823
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine
SMILESCC#CCOc1cc(O[C@@H]2CCCC[C@@H]2C)ncn1
InChIInChI=1S/C15H20N2O2/c1-3-4-9-18-14-10-15(17-11-16-14)19-13-8-6-5-7-12(13)2/h10-13H,5-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyCEBXOKKMKYFKQI-QWHCGFSZSA-N
XLogP2.84
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.84
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-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine (CID 69429823) is 4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine is CC#CCOc1cc(O[C@@H]2CCCC[C@@H]2C)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine?
The InChIKey is CEBXOKKMKYFKQI-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-4-9-18-14-10-15(17-11-16-14)19-13-8-6-5-7-12(13)2/h10-13H,5-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine?
4-but-2-ynoxy-6-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine has a molecular weight of 260.34 g/mol, XLogP of 2.84, 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-[(1R,2S)-2-methylcyclohexyl]oxypyrimidine is sourced from PubChem (CID 69429823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).