3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile

C20H17N7O2 — CID 23493462

IUPAC3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(Nc2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C20H17N7O2/c21-10-4-12-26(13-5-11-22)20-18(27(28)29)19(23-14-24-20)25-17-9-3-7-15-6-1-2-8-16(15)17/h1-3,6-9,14H,4-5,12-13H2,(H,23,24,25)
InChIKeyZHRQYZZKRLQHIQ-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.92
Rot. Bonds8

About 3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile

3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile (PubChem CID 23493462) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile
PubChem CID23493462
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(Nc2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C20H17N7O2/c21-10-4-12-26(13-5-11-22)20-18(27(28)29)19(23-14-24-20)25-17-9-3-7-15-6-1-2-8-16(15)17/h1-3,6-9,14H,4-5,12-13H2,(H,23,24,25)
InChIKeyZHRQYZZKRLQHIQ-UHFFFAOYSA-N
XLogP3.92
TPSA131.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
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

3-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23493552
2-[cyanomethyl-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493294
2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
CID 23493315
3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile
CID 23487893
6-(2,2-dimethylhydrazinyl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527503
2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23483951
3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23478927
6-N-naphthalen-1-yl-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527211
3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 80905442
6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23486721
N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23493538
3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493458

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile (CID 23493462) is 3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile is N#CCCN(CCC#N)c1ncnc(Nc2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile?
The InChIKey is ZHRQYZZKRLQHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2/c21-10-4-12-26(13-5-11-22)20-18(27(28)29)19(23-14-24-20)25-17-9-3-7-15-6-1-2-8-16(15)17/h1-3,6-9,14H,4-5,12-13H2,(H,23,24,25).
What are the key properties of 3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile?
3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile has a molecular weight of 387.40 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 23493462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).