3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile

C13H11N5O2 — CID 104713508

IUPAC3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile
SMILESCc1nccc(CNc2cc(C#N)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H11N5O2/c1-9-15-5-4-11(17-9)8-16-12-6-10(7-14)2-3-13(12)18(19)20/h2-6,16H,8H2,1H3
InChIKeyHISQDOYLYHUKKR-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.18
Rot. Bonds4

About 3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile

3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile (PubChem CID 104713508) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile
PubChem CID104713508
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile
SMILESCc1nccc(CNc2cc(C#N)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H11N5O2/c1-9-15-5-4-11(17-9)8-16-12-6-10(7-14)2-3-13(12)18(19)20/h2-6,16H,8H2,1H3
InChIKeyHISQDOYLYHUKKR-UHFFFAOYSA-N
XLogP2.18
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
CID 47283353
4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113444433
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile
CID 104713538
5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
CID 107927329
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
2-methoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 62747520
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline
CID 104835768
3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
CID 107106754

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile (CID 104713508) is 3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile is Cc1nccc(CNc2cc(C#N)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile?
The InChIKey is HISQDOYLYHUKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-9-15-5-4-11(17-9)8-16-12-6-10(7-14)2-3-13(12)18(19)20/h2-6,16H,8H2,1H3.
What are the key properties of 3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile?
3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile has a molecular weight of 269.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 104713508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).