2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine

C34H47N3O3 — CID 22416329

IUPAC2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)nc2)cc1
InChIInChI=1S/C34H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-40-33-24-20-29(21-25-33)31-27-35-34(36-28-31)30-18-22-32(23-19-30)37(38)39/h18-25,27-28H,2-17,26H2,1H3
InChIKeyNBBNGNZGRPZVSB-UHFFFAOYSA-N
MW545.77 g/mol
LogP10.36
Rot. Bonds21

About 2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine

2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine (PubChem CID 22416329) has the molecular formula C34H47N3O3 and a molecular weight of 545.77 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine
PubChem CID22416329
Molecular FormulaC34H47N3O3
Molecular Weight545.77 g/mol
Exact Mass545.36
IUPAC Name2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)nc2)cc1
InChIInChI=1S/C34H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-40-33-24-20-29(21-25-33)31-27-35-34(36-28-31)30-18-22-32(23-19-30)37(38)39/h18-25,27-28H,2-17,26H2,1H3
InChIKeyNBBNGNZGRPZVSB-UHFFFAOYSA-N
XLogP10.36
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine?
The IUPAC name of 2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine (CID 22416329) is 2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine.
What is the SMILES notation for 2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine?
The canonical SMILES for 2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine is CCCCCCCCCCCCCCCCCCOc1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)nc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine?
The InChIKey is NBBNGNZGRPZVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-40-33-24-20-29(21-25-33)31-27-35-34(36-28-31)30-18-22-32(23-19-30)37(38)39/h18-25,27-28H,2-17,26H2,1H3.
What are the key properties of 2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine?
2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine has a molecular weight of 545.77 g/mol, XLogP of 10.36, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-(4-octadecoxyphenyl)pyrimidine is sourced from PubChem (CID 22416329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).