7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C25H28N6O5S — CID 135651434

IUPAC7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESC/C(=N\c1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCN21)c1c(O)n(C)c(=S)n(C)c1=O
InChIInChI=1S/C25H28N6O5S/c1-13(18-19(32)27(2)24(37)28(3)20(18)33)26-15-8-9-16-14(11-15)12-25(17-7-6-10-31(16)17)21(34)29(4)23(36)30(5)22(25)35/h8-9,11,17,32H,6-7,10,12H2,1-5H3/b26-13+
InChIKeyUNLDIACGTMZCOT-LGJNPRDNSA-N
MW524.60 g/mol
LogP1.86
Rot. Bonds2

About 7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 135651434) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID135651434
Molecular FormulaC25H28N6O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC Name7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESC/C(=N\c1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCN21)c1c(O)n(C)c(=S)n(C)c1=O
InChIInChI=1S/C25H28N6O5S/c1-13(18-19(32)27(2)24(37)28(3)20(18)33)26-15-8-9-16-14(11-15)12-25(17-7-6-10-31(16)17)21(34)29(4)23(36)30(5)22(25)35/h8-9,11,17,32H,6-7,10,12H2,1-5H3/b26-13+
InChIKeyUNLDIACGTMZCOT-LGJNPRDNSA-N
XLogP1.86
TPSA120.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 135651434) is 7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for 7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is C/C(=N\c1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCN21)c1c(O)n(C)c(=S)n(C)c1=O.
What is the InChIKey of 7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is UNLDIACGTMZCOT-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-13(18-19(32)27(2)24(37)28(3)20(18)33)26-15-8-9-16-14(11-15)12-25(17-7-6-10-31(16)17)21(34)29(4)23(36)30(5)22(25)35/h8-9,11,17,32H,6-7,10,12H2,1-5H3/b26-13+.
What are the key properties of 7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 524.60 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[1-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)ethylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 135651434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).