2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine

C28H43N3O3 — CID 21270848

IUPAC2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine
SMILESCCCCCCCCCCCCOc1ccc(-c2ncc(CCCCCC)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C28H43N3O3/c1-3-5-7-9-10-11-12-13-14-16-20-34-27-19-18-25(21-26(27)31(32)33)28-29-22-24(23-30-28)17-15-8-6-4-2/h18-19,21-23H,3-17,20H2,1-2H3
InChIKeyKYIKLYNMSGOGCY-UHFFFAOYSA-N
MW469.67 g/mol
LogP8.47
Rot. Bonds19

About 2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine

2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine (PubChem CID 21270848) has the molecular formula C28H43N3O3 and a molecular weight of 469.67 g/mol. Its IUPAC name is 2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine.

Molecular Properties

Compound Name2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine
PubChem CID21270848
Molecular FormulaC28H43N3O3
Molecular Weight469.67 g/mol
Exact Mass469.33
IUPAC Name2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine
SMILESCCCCCCCCCCCCOc1ccc(-c2ncc(CCCCCC)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C28H43N3O3/c1-3-5-7-9-10-11-12-13-14-16-20-34-27-19-18-25(21-26(27)31(32)33)28-29-22-24(23-30-28)17-15-8-6-4-2/h18-19,21-23H,3-17,20H2,1-2H3
InChIKeyKYIKLYNMSGOGCY-UHFFFAOYSA-N
XLogP8.47
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 58.47
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-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine?
The IUPAC name of 2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine (CID 21270848) is 2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine.
What is the SMILES notation for 2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine?
The canonical SMILES for 2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine is CCCCCCCCCCCCOc1ccc(-c2ncc(CCCCCC)cn2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine?
The InChIKey is KYIKLYNMSGOGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O3/c1-3-5-7-9-10-11-12-13-14-16-20-34-27-19-18-25(21-26(27)31(32)33)28-29-22-24(23-30-28)17-15-8-6-4-2/h18-19,21-23H,3-17,20H2,1-2H3.
What are the key properties of 2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine?
2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine has a molecular weight of 469.67 g/mol, XLogP of 8.47, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecoxy-3-nitrophenyl)-5-hexylpyrimidine is sourced from PubChem (CID 21270848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).