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

C14H18N2O2 — CID 69427931

IUPAC4-but-2-ynoxy-6-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine
SMILESCC#CCOc1cc(O[C@@H]2CCC[C@H]2C)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/t11-,12-/m1/s1
InChIKeyDOUMJFJFSFVNTI-VXGBXAGGSA-N
MW246.31 g/mol
LogP2.45
Rot. Bonds4

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

4-but-2-ynoxy-6-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine (PubChem CID 69427931) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine
PubChem CID69427931
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-but-2-ynoxy-6-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine
SMILESCC#CCOc1cc(O[C@@H]2CCC[C@H]2C)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/t11-,12-/m1/s1
InChIKeyDOUMJFJFSFVNTI-VXGBXAGGSA-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-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine (CID 69427931) is 4-but-2-ynoxy-6-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine is CC#CCOc1cc(O[C@@H]2CCC[C@H]2C)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine?
The InChIKey is DOUMJFJFSFVNTI-VXGBXAGGSA-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/t11-,12-/m1/s1.
What are the key properties of 4-but-2-ynoxy-6-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine?
4-but-2-ynoxy-6-[(1R,2R)-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-[(1R,2R)-2-methylcyclopentyl]oxypyrimidine is sourced from PubChem (CID 69427931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).