N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide

C17H23N7O5S — CID 23492683

IUPACN'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(N3CCN(CCO)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H23N7O5S/c1-13-2-4-14(5-3-13)30(28,29)21-20-16-15(24(26)27)17(19-12-18-16)23-8-6-22(7-9-23)10-11-25/h2-5,12,21,25H,6-11H2,1H3,(H,18,19,20)
InChIKeyVXZOLTXUGULUJP-UHFFFAOYSA-N
MW437.48 g/mol
LogP0.11
Rot. Bonds8

About N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide

N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (PubChem CID 23492683) has the molecular formula C17H23N7O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
PubChem CID23492683
Molecular FormulaC17H23N7O5S
Molecular Weight437.48 g/mol
Exact Mass437.15
IUPAC NameN'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(N3CCN(CCO)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H23N7O5S/c1-13-2-4-14(5-3-13)30(28,29)21-20-16-15(24(26)27)17(19-12-18-16)23-8-6-22(7-9-23)10-11-25/h2-5,12,21,25H,6-11H2,1H3,(H,18,19,20)
InChIKeyVXZOLTXUGULUJP-UHFFFAOYSA-N
XLogP0.11
TPSA153.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 50.11
H-Bond Donors ≤ 53
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

2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492602
4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide
CID 22526100
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
4-methyl-N'-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536934
2-[4-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492642
2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492632
2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492715
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 22531829
4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536936
4-methyl-N'-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536920
N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23490287
N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22533205

Frequently Asked Questions

What is the IUPAC name of N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (CID 23492683) is N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is Cc1ccc(S(=O)(=O)NNc2ncnc(N3CCN(CCO)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The InChIKey is VXZOLTXUGULUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O5S/c1-13-2-4-14(5-3-13)30(28,29)21-20-16-15(24(26)27)17(19-12-18-16)23-8-6-22(7-9-23)10-11-25/h2-5,12,21,25H,6-11H2,1H3,(H,18,19,20).
What are the key properties of N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide has a molecular weight of 437.48 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 23492683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).