2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile

C13H11N5O2 — CID 47283353

IUPAC2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
SMILESCc1nccc(CNc2ccc([N+](=O)[O-])cc2C#N)n1
InChIInChI=1S/C13H11N5O2/c1-9-15-5-4-11(17-9)8-16-13-3-2-12(18(19)20)6-10(13)7-14/h2-6,16H,8H2,1H3
InChIKeyIYQWAMVGWVVYDK-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.18
Rot. Bonds4

About 2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile

2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile (PubChem CID 47283353) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
PubChem CID47283353
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
SMILESCc1nccc(CNc2ccc([N+](=O)[O-])cc2C#N)n1
InChIInChI=1S/C13H11N5O2/c1-9-15-5-4-11(17-9)8-16-13-3-2-12(18(19)20)6-10(13)7-14/h2-6,16H,8H2,1H3
InChIKeyIYQWAMVGWVVYDK-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

5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
CID 107927329
3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile
CID 104713508
2-methoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 62747520
2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile
CID 63306358
5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 55149859
3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
CID 107106754
5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62956850
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline
CID 104835768
2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
CID 61052943
3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 80732082
1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 75454081

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile (CID 47283353) is 2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile is Cc1nccc(CNc2ccc([N+](=O)[O-])cc2C#N)n1.
What is the InChIKey of 2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile?
The InChIKey is IYQWAMVGWVVYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-9-15-5-4-11(17-9)8-16-13-3-2-12(18(19)20)6-10(13)7-14/h2-6,16H,8H2,1H3.
What are the key properties of 2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile?
2-[(2-methylpyrimidin-4-yl)methylamino]-5-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 2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 47283353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).