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

C31H40N2O2 — CID 19050398

IUPAC2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine
SMILESCCCCCCCc1ccc(-c2cnc(-c3ccc4c(c3)OC(CCCCCCC)O4)nc2)cc1
InChIInChI=1S/C31H40N2O2/c1-3-5-7-9-11-13-24-15-17-25(18-16-24)27-22-32-31(33-23-27)26-19-20-28-29(21-26)35-30(34-28)14-12-10-8-6-4-2/h15-23,30H,3-14H2,1-2H3
InChIKeyNSNUVKLGOCCISS-UHFFFAOYSA-N
MW472.67 g/mol
LogP8.78
Rot. Bonds14

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

2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine (PubChem CID 19050398) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is 2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine
PubChem CID19050398
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC Name2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine
SMILESCCCCCCCc1ccc(-c2cnc(-c3ccc4c(c3)OC(CCCCCCC)O4)nc2)cc1
InChIInChI=1S/C31H40N2O2/c1-3-5-7-9-11-13-24-15-17-25(18-16-24)27-22-32-31(33-23-27)26-19-20-28-29(21-26)35-30(34-28)14-12-10-8-6-4-2/h15-23,30H,3-14H2,1-2H3
InChIKeyNSNUVKLGOCCISS-UHFFFAOYSA-N
XLogP8.78
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 58.78
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-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine
CID 139652750
2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
CID 19050328
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
CID 21270905
4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol
CID 154261504
4-[5-(4-decylphenyl)pyrimidin-2-yl]phenol
CID 135584460
2-(4-fluorophenyl)-5-(4-hexylphenyl)pyrimidine
CID 22089512
2-(4-pentylphenyl)-5-phenylpyrimidine
CID 71339223
2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine
CID 19007988
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-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine?
The IUPAC name of 2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine (CID 19050398) is 2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine.
What is the SMILES notation for 2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine?
The canonical SMILES for 2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine is CCCCCCCc1ccc(-c2cnc(-c3ccc4c(c3)OC(CCCCCCC)O4)nc2)cc1.
What is the InChIKey of 2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine?
The InChIKey is NSNUVKLGOCCISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-3-5-7-9-11-13-24-15-17-25(18-16-24)27-22-32-31(33-23-27)26-19-20-28-29(21-26)35-30(34-28)14-12-10-8-6-4-2/h15-23,30H,3-14H2,1-2H3.
What are the key properties of 2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine?
2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine has a molecular weight of 472.67 g/mol, XLogP of 8.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine is sourced from PubChem (CID 19050398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).