2-(4-butoxyphenyl)-5-nitropyrimidine

C14H15N3O3 — CID 612346

IUPAC2-(4-butoxyphenyl)-5-nitropyrimidine
SMILESCCCCOc1ccc(-c2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C14H15N3O3/c1-2-3-8-20-13-6-4-11(5-7-13)14-15-9-12(10-16-14)17(18)19/h4-7,9-10H,2-3,8H2,1H3
InChIKeyVPFJVPVIBWFCLC-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.23
Rot. Bonds6

About 2-(4-butoxyphenyl)-5-nitropyrimidine

2-(4-butoxyphenyl)-5-nitropyrimidine (PubChem CID 612346) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-nitropyrimidine.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-nitropyrimidine
PubChem CID612346
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-(4-butoxyphenyl)-5-nitropyrimidine
SMILESCCCCOc1ccc(-c2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C14H15N3O3/c1-2-3-8-20-13-6-4-11(5-7-13)14-15-9-12(10-16-14)17(18)19/h4-7,9-10H,2-3,8H2,1H3
InChIKeyVPFJVPVIBWFCLC-UHFFFAOYSA-N
XLogP3.23
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.23
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-butoxyphenyl)-5-nitropyrimidine?
The IUPAC name of 2-(4-butoxyphenyl)-5-nitropyrimidine (CID 612346) is 2-(4-butoxyphenyl)-5-nitropyrimidine.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-nitropyrimidine?
The canonical SMILES for 2-(4-butoxyphenyl)-5-nitropyrimidine is CCCCOc1ccc(-c2ncc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-nitropyrimidine?
The InChIKey is VPFJVPVIBWFCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-3-8-20-13-6-4-11(5-7-13)14-15-9-12(10-16-14)17(18)19/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)-5-nitropyrimidine?
2-(4-butoxyphenyl)-5-nitropyrimidine has a molecular weight of 273.29 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-nitropyrimidine is sourced from PubChem (CID 612346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).