N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide

C17H18N8O4S — CID 23493538

IUPACN'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(N(CCC#N)CCC#N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N8O4S/c1-13-4-6-14(7-5-13)30(28,29)23-22-16-15(25(26)27)17(21-12-20-16)24(10-2-8-18)11-3-9-19/h4-7,12,23H,2-3,10-11H2,1H3,(H,20,21,22)
InChIKeyQXPJNRGUYHPWCF-UHFFFAOYSA-N
MW430.45 g/mol
LogP1.63
Rot. Bonds10

About N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide

N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (PubChem CID 23493538) has the molecular formula C17H18N8O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
PubChem CID23493538
Molecular FormulaC17H18N8O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC NameN'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(N(CCC#N)CCC#N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N8O4S/c1-13-4-6-14(7-5-13)30(28,29)23-22-16-15(25(26)27)17(21-12-20-16)24(10-2-8-18)11-3-9-19/h4-7,12,23H,2-3,10-11H2,1H3,(H,20,21,22)
InChIKeyQXPJNRGUYHPWCF-UHFFFAOYSA-N
XLogP1.63
TPSA177.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22526994
3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23478927
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 22531829
3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 80905442
3-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23493552
4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536936
3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493462
3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile
CID 23487893
2-[cyanomethyl-[6-(2,5-dimethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23485659
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22532306
4-methyl-N'-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536920
N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22533205

Frequently Asked Questions

What is the IUPAC name of N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (CID 23493538) is N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is Cc1ccc(S(=O)(=O)NNc2ncnc(N(CCC#N)CCC#N)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The InChIKey is QXPJNRGUYHPWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O4S/c1-13-4-6-14(7-5-13)30(28,29)23-22-16-15(25(26)27)17(21-12-20-16)24(10-2-8-18)11-3-9-19/h4-7,12,23H,2-3,10-11H2,1H3,(H,20,21,22).
What are the key properties of N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide has a molecular weight of 430.45 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 23493538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).