6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione

C15H16N6O7S — CID 137172508

IUPAC6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c(=O)[nH]1
InChIInChI=1S/C15H16N6O7S/c22-13-10(14(23)18-15(24)17-13)8-16-19-11-4-3-9(21(25)26)7-12(11)29(27,28)20-5-1-2-6-20/h3-4,7-8,19H,1-2,5-6H2,(H3,17,18,22,23,24)
InChIKeyZJUCWIYLDJKAAF-UHFFFAOYSA-N
MW424.40 g/mol
LogP-0.09
Rot. Bonds6

About 6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione

6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 137172508) has the molecular formula C15H16N6O7S and a molecular weight of 424.40 g/mol. Its IUPAC name is 6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione
PubChem CID137172508
Molecular FormulaC15H16N6O7S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Name6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c(=O)[nH]1
InChIInChI=1S/C15H16N6O7S/c22-13-10(14(23)18-15(24)17-13)8-16-19-11-4-3-9(21(25)26)7-12(11)29(27,28)20-5-1-2-6-20/h3-4,7-8,19H,1-2,5-6H2,(H3,17,18,22,23,24)
InChIKeyZJUCWIYLDJKAAF-UHFFFAOYSA-N
XLogP-0.09
TPSA190.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 137172517
5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 137035005
2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172687
N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 137172506
2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
CID 6323562
5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135580287
2-[(E)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135678967
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione (CID 137172508) is 6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(O)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c(=O)[nH]1.
What is the InChIKey of 6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZJUCWIYLDJKAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O7S/c22-13-10(14(23)18-15(24)17-13)8-16-19-11-4-3-9(21(25)26)7-12(11)29(27,28)20-5-1-2-6-20/h3-4,7-8,19H,1-2,5-6H2,(H3,17,18,22,23,24).
What are the key properties of 6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione?
6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 424.40 g/mol, XLogP of -0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 137172508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).