4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine

C13H12ClN3O2 — CID 63548439

IUPAC4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine
SMILESCCc1nc(-c2cccc([N+](=O)[O-])c2)nc(Cl)c1C
InChIInChI=1S/C13H12ClN3O2/c1-3-11-8(2)12(14)16-13(15-11)9-5-4-6-10(7-9)17(18)19/h4-7H,3H2,1-2H3
InChIKeyLFZCGTBSQTVEPD-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.58
Rot. Bonds3

About 4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine

4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine (PubChem CID 63548439) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine
PubChem CID63548439
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine
SMILESCCc1nc(-c2cccc([N+](=O)[O-])c2)nc(Cl)c1C
InChIInChI=1S/C13H12ClN3O2/c1-3-11-8(2)12(14)16-13(15-11)9-5-4-6-10(7-9)17(18)19/h4-7H,3H2,1-2H3
InChIKeyLFZCGTBSQTVEPD-UHFFFAOYSA-N
XLogP3.58
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine
CID 66292636
4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10427877
2-chloro-6-ethyl-4-(3-nitrophenyl)pyridine
CID 13402562
4-chloro-2-(3,5-dimethylphenyl)-6-ethyl-5-methylpyrimidine
CID 63549645
5,6-dimethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192565
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-chloro-4-(3-nitrophenyl)-1,3,5-triazine
CID 50998940
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 66305276
6-ethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192344
5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine
CID 66301380
3-ethyl-4-(3-nitrophenyl)-1H-pyridazin-6-one
CID 142714776

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine?
The IUPAC name of 4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine (CID 63548439) is 4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine.
What is the SMILES notation for 4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine?
The canonical SMILES for 4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine is CCc1nc(-c2cccc([N+](=O)[O-])c2)nc(Cl)c1C.
What is the InChIKey of 4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine?
The InChIKey is LFZCGTBSQTVEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-3-11-8(2)12(14)16-13(15-11)9-5-4-6-10(7-9)17(18)19/h4-7H,3H2,1-2H3.
What are the key properties of 4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine?
4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine has a molecular weight of 277.71 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine is sourced from PubChem (CID 63548439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).