5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine

C24H35N3O3 — CID 19389357

IUPAC5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(OCC3OC3CCCC)cn2)cn1
InChIInChI=1S/C24H35N3O3/c1-3-5-7-8-9-10-14-28-23-13-12-19(15-25-23)24-26-16-20(17-27-24)29-18-22-21(30-22)11-6-4-2/h12-13,15-17,21-22H,3-11,14,18H2,1-2H3
InChIKeyBXRMNFYZPWHJBI-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.61
Rot. Bonds15

About 5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine

5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine (PubChem CID 19389357) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is 5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine.

Molecular Properties

Compound Name5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine
PubChem CID19389357
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(OCC3OC3CCCC)cn2)cn1
InChIInChI=1S/C24H35N3O3/c1-3-5-7-8-9-10-14-28-23-13-12-19(15-25-23)24-26-16-20(17-27-24)29-18-22-21(30-22)11-6-4-2/h12-13,15-17,21-22H,3-11,14,18H2,1-2H3
InChIKeyBXRMNFYZPWHJBI-UHFFFAOYSA-N
XLogP5.61
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine
CID 19386208
5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine
CID 19386200
2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine
CID 57314804
2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol
CID 15044372
2-(6-octoxy-3-pyridinyl)pyrimidin-5-ol
CID 19389361
5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine
CID 57226585
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine
CID 139617180
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine?
The IUPAC name of 5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine (CID 19389357) is 5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine.
What is the SMILES notation for 5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine?
The canonical SMILES for 5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine is CCCCCCCCOc1ccc(-c2ncc(OCC3OC3CCCC)cn2)cn1.
What is the InChIKey of 5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine?
The InChIKey is BXRMNFYZPWHJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-3-5-7-8-9-10-14-28-23-13-12-19(15-25-23)24-26-16-20(17-27-24)29-18-22-21(30-22)11-6-4-2/h12-13,15-17,21-22H,3-11,14,18H2,1-2H3.
What are the key properties of 5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine?
5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine has a molecular weight of 413.56 g/mol, XLogP of 5.61, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine is sourced from PubChem (CID 19389357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).