6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde

C12H9N3O3 — CID 62742267

IUPAC6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
SMILESCc1cc(C=O)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H9N3O3/c1-8-5-10(7-16)14-12(13-8)9-3-2-4-11(6-9)15(17)18/h2-7H,1H3
InChIKeyFRKKLBRUKBQOMH-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.17
Rot. Bonds3

About 6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde

6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde (PubChem CID 62742267) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
PubChem CID62742267
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
SMILESCc1cc(C=O)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H9N3O3/c1-8-5-10(7-16)14-12(13-8)9-3-2-4-11(6-9)15(17)18/h2-7H,1H3
InChIKeyFRKKLBRUKBQOMH-UHFFFAOYSA-N
XLogP2.17
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine
CID 133356160
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133301674
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133337181
N-cyclohex-3-en-1-yl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133311735
6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
CID 133363935
4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde (CID 62742267) is 6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde is Cc1cc(C=O)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde?
The InChIKey is FRKKLBRUKBQOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-8-5-10(7-16)14-12(13-8)9-3-2-4-11(6-9)15(17)18/h2-7H,1H3.
What are the key properties of 6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde?
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde has a molecular weight of 243.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 62742267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).