5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline

C12H12N4O2 — CID 112557598

IUPAC5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
SMILESCc1ccc([N+](=O)[O-])c(NCc2cncnc2)c1
InChIInChI=1S/C12H12N4O2/c1-9-2-3-12(16(17)18)11(4-9)15-7-10-5-13-8-14-6-10/h2-6,8,15H,7H2,1H3
InChIKeyXSZXCSNHWXZLRE-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.31
Rot. Bonds4

About 5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline

5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline (PubChem CID 112557598) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline.

Molecular Properties

Compound Name5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
PubChem CID112557598
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
SMILESCc1ccc([N+](=O)[O-])c(NCc2cncnc2)c1
InChIInChI=1S/C12H12N4O2/c1-9-2-3-12(16(17)18)11(4-9)15-7-10-5-13-8-14-6-10/h2-6,8,15H,7H2,1H3
InChIKeyXSZXCSNHWXZLRE-UHFFFAOYSA-N
XLogP2.31
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
CID 89060793
CID 89060793
5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 112557601
2-fluoro-5-methyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760447
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
2-bromo-4-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115715963
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline
CID 112698368
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278
N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline
CID 102911772
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline?
The IUPAC name of 5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline (CID 112557598) is 5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline.
What is the SMILES notation for 5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline?
The canonical SMILES for 5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline is Cc1ccc([N+](=O)[O-])c(NCc2cncnc2)c1.
What is the InChIKey of 5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline?
The InChIKey is XSZXCSNHWXZLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-9-2-3-12(16(17)18)11(4-9)15-7-10-5-13-8-14-6-10/h2-6,8,15H,7H2,1H3.
What are the key properties of 5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline?
5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline has a molecular weight of 244.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline is sourced from PubChem (CID 112557598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).