5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine

C12H10N4O6 — CID 13449232

IUPAC5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine
SMILESCOc1ncnc(OC)c1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O6/c1-21-11-10(12(22-2)14-6-13-11)7-3-4-8(15(17)18)9(5-7)16(19)20/h3-6H,1-2H3
InChIKeyZBVNQGZVCUEQKB-UHFFFAOYSA-N
MW306.23 g/mol
LogP1.98
Rot. Bonds5

About 5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine

5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine (PubChem CID 13449232) has the molecular formula C12H10N4O6 and a molecular weight of 306.23 g/mol. Its IUPAC name is 5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine
PubChem CID13449232
Molecular FormulaC12H10N4O6
Molecular Weight306.23 g/mol
Exact Mass306.06
IUPAC Name5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine
SMILESCOc1ncnc(OC)c1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O6/c1-21-11-10(12(22-2)14-6-13-11)7-3-4-8(15(17)18)9(5-7)16(19)20/h3-6H,1-2H3
InChIKeyZBVNQGZVCUEQKB-UHFFFAOYSA-N
XLogP1.98
TPSA130.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-dichlorophenyl)-2-methoxy-3-nitropyridine
CID 133087485
5-(6-methoxy-3-pyridinyl)-3-nitropyridin-2-amine
CID 11357014
2-(difluoromethoxy)-6-methoxy-3-nitropyridine
CID 153376192
5-(4-methoxy-3-nitrophenyl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 147516402
4,6-dimethoxy-5-(4-propan-2-ylphenyl)pyrimidine
CID 139331961
4-(6-methoxy-3-pyridinyl)-2-nitrobenzamide
CID 143786292
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine
CID 823157
4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine
CID 107089340
4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine
CID 122145633
3,4-difluoro-2-methoxy-5-nitropyridine
CID 174616976
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine?
The IUPAC name of 5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine (CID 13449232) is 5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine.
What is the SMILES notation for 5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine?
The canonical SMILES for 5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine is COc1ncnc(OC)c1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine?
The InChIKey is ZBVNQGZVCUEQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O6/c1-21-11-10(12(22-2)14-6-13-11)7-3-4-8(15(17)18)9(5-7)16(19)20/h3-6H,1-2H3.
What are the key properties of 5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine?
5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine has a molecular weight of 306.23 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dinitrophenyl)-4,6-dimethoxypyrimidine is sourced from PubChem (CID 13449232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).