5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione

C17H20N6O8S — CID 137172517

IUPAC5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESC[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2c(O)[nH]c(=O)[nH]c2=O)C[C@H](C)O1
InChIInChI=1S/C17H20N6O8S/c1-9-7-22(8-10(2)31-9)32(29,30)14-5-11(23(27)28)3-4-13(14)21-18-6-12-15(24)19-17(26)20-16(12)25/h3-6,9-10,21H,7-8H2,1-2H3,(H3,19,20,24,25,26)/t9-,10-/m0/s1
InChIKeyPWQJKFJEDMBTOK-UWVGGRQHSA-N
MW468.45 g/mol
LogP-0.08
Rot. Bonds6

About 5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione

5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 137172517) has the molecular formula C17H20N6O8S and a molecular weight of 468.45 g/mol. Its IUPAC name is 5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID137172517
Molecular FormulaC17H20N6O8S
Molecular Weight468.45 g/mol
Exact Mass468.11
IUPAC Name5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESC[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2c(O)[nH]c(=O)[nH]c2=O)C[C@H](C)O1
InChIInChI=1S/C17H20N6O8S/c1-9-7-22(8-10(2)31-9)32(29,30)14-5-11(23(27)28)3-4-13(14)21-18-6-12-15(24)19-17(26)20-16(12)25/h3-6,9-10,21H,7-8H2,1-2H3,(H3,19,20,24,25,26)/t9-,10-/m0/s1
InChIKeyPWQJKFJEDMBTOK-UWVGGRQHSA-N
XLogP-0.08
TPSA200.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione
CID 137172508
2-[(Z)-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172669
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
N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 137172506
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitroaniline
CID 99656558
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitroaniline
CID 99656556
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-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172687
4-methoxy-2-[[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3464213
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 137172517) is 5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione is C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2c(O)[nH]c(=O)[nH]c2=O)C[C@H](C)O1.
What is the InChIKey of 5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is PWQJKFJEDMBTOK-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H20N6O8S/c1-9-7-22(8-10(2)31-9)32(29,30)14-5-11(23(27)28)3-4-13(14)21-18-6-12-15(24)19-17(26)20-16(12)25/h3-6,9-10,21H,7-8H2,1-2H3,(H3,19,20,24,25,26)/t9-,10-/m0/s1.
What are the key properties of 5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 468.45 g/mol, XLogP of -0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 137172517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).