3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile

C17H17N7O2 — CID 23493458

IUPAC3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
SMILESCN(c1ccccc1)c1ncnc(N(CCC#N)CCC#N)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N7O2/c1-22(14-7-3-2-4-8-14)16-15(24(25)26)17(21-13-20-16)23(11-5-9-18)12-6-10-19/h2-4,7-8,13H,5-6,11-12H2,1H3
InChIKeyOLQUMUNCSCVQFZ-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.79
Rot. Bonds8

About 3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile

3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile (PubChem CID 23493458) has the molecular formula C17H17N7O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
PubChem CID23493458
Molecular FormulaC17H17N7O2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
SMILESCN(c1ccccc1)c1ncnc(N(CCC#N)CCC#N)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N7O2/c1-22(14-7-3-2-4-8-14)16-15(24(25)26)17(21-13-20-16)23(11-5-9-18)12-6-10-19/h2-4,7-8,13H,5-6,11-12H2,1H3
InChIKeyOLQUMUNCSCVQFZ-UHFFFAOYSA-N
XLogP2.79
TPSA122.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[cyanomethyl-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23478204
3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493462
3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 80905442
3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23491346
3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23493549
3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile
CID 23487893
4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 23478131
3-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23493552
3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 3725451
N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23493538
2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
CID 23493315
N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine
CID 23489359

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile (CID 23493458) is 3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile is CN(c1ccccc1)c1ncnc(N(CCC#N)CCC#N)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile?
The InChIKey is OLQUMUNCSCVQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2/c1-22(14-7-3-2-4-8-14)16-15(24(25)26)17(21-13-20-16)23(11-5-9-18)12-6-10-19/h2-4,7-8,13H,5-6,11-12H2,1H3.
What are the key properties of 3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile?
3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile has a molecular weight of 351.37 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 23493458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).