2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine

C22H38N2O4 — CID 118005447

IUPAC2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine
SMILESCCCCOC[C@H]1O[C@@H](c2cnc(OCCCC)nc2C)C[C@H]1OCCCC
InChIInChI=1S/C22H38N2O4/c1-5-8-11-25-16-21-20(26-12-9-6-2)14-19(28-21)18-15-23-22(24-17(18)4)27-13-10-7-3/h15,19-21H,5-14,16H2,1-4H3/t19-,20-,21-/m1/s1
InChIKeyCVJHGKXMVBACHG-NJDAHSKKSA-N
MW394.56 g/mol
LogP4.80
Rot. Bonds14

About 2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine

2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine (PubChem CID 118005447) has the molecular formula C22H38N2O4 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine
PubChem CID118005447
Molecular FormulaC22H38N2O4
Molecular Weight394.56 g/mol
Exact Mass394.28
IUPAC Name2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine
SMILESCCCCOC[C@H]1O[C@@H](c2cnc(OCCCC)nc2C)C[C@H]1OCCCC
InChIInChI=1S/C22H38N2O4/c1-5-8-11-25-16-21-20(26-12-9-6-2)14-19(28-21)18-15-23-22(24-17(18)4)27-13-10-7-3/h15,19-21H,5-14,16H2,1-4H3/t19-,20-,21-/m1/s1
InChIKeyCVJHGKXMVBACHG-NJDAHSKKSA-N
XLogP4.80
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine?
The IUPAC name of 2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine (CID 118005447) is 2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine?
The canonical SMILES for 2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine is CCCCOC[C@H]1O[C@@H](c2cnc(OCCCC)nc2C)C[C@H]1OCCCC.
What is the InChIKey of 2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine?
The InChIKey is CVJHGKXMVBACHG-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H38N2O4/c1-5-8-11-25-16-21-20(26-12-9-6-2)14-19(28-21)18-15-23-22(24-17(18)4)27-13-10-7-3/h15,19-21H,5-14,16H2,1-4H3/t19-,20-,21-/m1/s1.
What are the key properties of 2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine?
2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine has a molecular weight of 394.56 g/mol, XLogP of 4.80, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine is sourced from PubChem (CID 118005447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).