2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile

C14H11N7O2 — CID 23493315

IUPAC2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N7O2/c15-6-8-20(9-7-16)14-12(21(22)23)13(17-10-18-14)19-11-4-2-1-3-5-11/h1-5,10H,8-9H2,(H,17,18,19)
InChIKeyIZSQSDMCCROYLO-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.98
Rot. Bonds6

About 2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile

2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile (PubChem CID 23493315) has the molecular formula C14H11N7O2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
PubChem CID23493315
Molecular FormulaC14H11N7O2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N7O2/c15-6-8-20(9-7-16)14-12(21(22)23)13(17-10-18-14)19-11-4-2-1-3-5-11/h1-5,10H,8-9H2,(H,17,18,19)
InChIKeyIZSQSDMCCROYLO-UHFFFAOYSA-N
XLogP1.98
TPSA131.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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

4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23493421
2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493321
2-[cyanomethyl-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493294
2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23483512
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23493345
2-[cyanomethyl-[6-(2,5-dimethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23485659
2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23483951
2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493311
3-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23493552
3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493462
2-[cyanomethyl-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23478204
N,N-bis(2-methylpropyl)-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23492946

Frequently Asked Questions

What is the IUPAC name of 2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile (CID 23493315) is 2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1ncnc(Nc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
The InChIKey is IZSQSDMCCROYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O2/c15-6-8-20(9-7-16)14-12(21(22)23)13(17-10-18-14)19-11-4-2-1-3-5-11/h1-5,10H,8-9H2,(H,17,18,19).
What are the key properties of 2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile?
2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile has a molecular weight of 309.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 23493315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).