2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine

C25H28N2O2 — CID 139652750

IUPAC2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2cnc(-c3ccc4c(c3)OCO4)nc2)cc1
InChIInChI=1S/C25H28N2O2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)22-16-26-25(27-17-22)21-13-14-23-24(15-21)29-18-28-23/h9-17H,2-8,18H2,1H3
InChIKeyQBYCQGWWJBSFKN-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.44
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine

2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine (PubChem CID 139652750) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine
PubChem CID139652750
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2cnc(-c3ccc4c(c3)OCO4)nc2)cc1
InChIInChI=1S/C25H28N2O2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)22-16-26-25(27-17-22)21-13-14-23-24(15-21)29-18-28-23/h9-17H,2-8,18H2,1H3
InChIKeyQBYCQGWWJBSFKN-UHFFFAOYSA-N
XLogP6.44
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine
CID 19050398
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
CID 21270905
2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine
CID 19007988
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
2-(4-fluorophenyl)-5-(4-hexylphenyl)pyrimidine
CID 22089512
4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol
CID 154261504
4-[5-(4-decylphenyl)pyrimidin-2-yl]phenol
CID 135584460
2-(4-pentylphenyl)-5-phenylpyrimidine
CID 71339223
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine (CID 139652750) is 2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine is CCCCCCCCc1ccc(-c2cnc(-c3ccc4c(c3)OCO4)nc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine?
The InChIKey is QBYCQGWWJBSFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)22-16-26-25(27-17-22)21-13-14-23-24(15-21)29-18-28-23/h9-17H,2-8,18H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine?
2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine has a molecular weight of 388.51 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine is sourced from PubChem (CID 139652750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).