ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine

C23H46N2O3 — CID 142365487

IUPACethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine
SMILESCC.CC.CC.COCC(C)CC(C)Cc1ncc(OC2CC(OC)C2)cn1
InChIInChI=1S/C17H28N2O3.3C2H6/c1-12(5-13(2)11-20-3)6-17-18-9-16(10-19-17)22-15-7-14(8-15)21-4;3*1-2/h9-10,12-15H,5-8,11H2,1-4H3;3*1-2H3
InChIKeyOLGJCYJHJVCHMV-UHFFFAOYSA-N
MW398.63 g/mol
LogP5.96
Rot. Bonds9

About ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine

ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine (PubChem CID 142365487) has the molecular formula C23H46N2O3 and a molecular weight of 398.63 g/mol. Its IUPAC name is ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine.

Molecular Properties

Compound Nameethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine
PubChem CID142365487
Molecular FormulaC23H46N2O3
Molecular Weight398.63 g/mol
Exact Mass398.35
IUPAC Nameethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine
SMILESCC.CC.CC.COCC(C)CC(C)Cc1ncc(OC2CC(OC)C2)cn1
InChIInChI=1S/C17H28N2O3.3C2H6/c1-12(5-13(2)11-20-3)6-17-18-9-16(10-19-17)22-15-7-14(8-15)21-4;3*1-2/h9-10,12-15H,5-8,11H2,1-4H3;3*1-2H3
InChIKeyOLGJCYJHJVCHMV-UHFFFAOYSA-N
XLogP5.96
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine?
The IUPAC name of ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine (CID 142365487) is ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine.
What is the SMILES notation for ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine?
The canonical SMILES for ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine is CC.CC.CC.COCC(C)CC(C)Cc1ncc(OC2CC(OC)C2)cn1.
What is the InChIKey of ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine?
The InChIKey is OLGJCYJHJVCHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3.3C2H6/c1-12(5-13(2)11-20-3)6-17-18-9-16(10-19-17)22-15-7-14(8-15)21-4;3*1-2/h9-10,12-15H,5-8,11H2,1-4H3;3*1-2H3.
What are the key properties of ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine?
ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine has a molecular weight of 398.63 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(3-methoxycyclobutyl)oxy-2-(5-methoxy-2,4-dimethylpentyl)pyrimidine is sourced from PubChem (CID 142365487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).