3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid

C36H41N7O11S — CID 162170330

IUPAC3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid
SMILESCCO.CCOC(=O)c1cccc(CC2=Nc3c(c(=O)n(C)c(=O)n3C)C2)c1.Cn1c2c(c(=O)n(C)c1=O)CC(Cc1cccc(C#N)c1)=N2.O=S(=O)(O)O
InChIInChI=1S/C18H19N3O4.C16H14N4O2.C2H6O.H2O4S/c1-4-25-17(23)12-7-5-6-11(8-12)9-13-10-14-15(19-13)20(2)18(24)21(3)16(14)22;1-19-14-13(15(21)20(2)16(19)22)8-12(18-14)7-10-4-3-5-11(6-10)9-17;1-2-3;1-5(2,3)4/h5-8H,4,9-10H2,1-3H3;3-6H,7-8H2,1-2H3;3H,2H2,1H3;(H2,1,2,3,4)
InChIKeyWLFOUXLCROUGTI-UHFFFAOYSA-N
MW779.83 g/mol
LogP1.30
Rot. Bonds6

About 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid

3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid (PubChem CID 162170330) has the molecular formula C36H41N7O11S and a molecular weight of 779.83 g/mol. Its IUPAC name is 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid.

Molecular Properties

Compound Name3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid
PubChem CID162170330
Molecular FormulaC36H41N7O11S
Molecular Weight779.83 g/mol
Exact Mass779.26
IUPAC Name3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid
SMILESCCO.CCOC(=O)c1cccc(CC2=Nc3c(c(=O)n(C)c(=O)n3C)C2)c1.Cn1c2c(c(=O)n(C)c1=O)CC(Cc1cccc(C#N)c1)=N2.O=S(=O)(O)O
InChIInChI=1S/C18H19N3O4.C16H14N4O2.C2H6O.H2O4S/c1-4-25-17(23)12-7-5-6-11(8-12)9-13-10-14-15(19-13)20(2)18(24)21(3)16(14)22;1-19-14-13(15(21)20(2)16(19)22)8-12(18-14)7-10-4-3-5-11(6-10)9-17;1-2-3;1-5(2,3)4/h5-8H,4,9-10H2,1-3H3;3-6H,7-8H2,1-2H3;3H,2H2,1H3;(H2,1,2,3,4)
InChIKeyWLFOUXLCROUGTI-UHFFFAOYSA-N
XLogP1.30
TPSA257.64 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.83
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid?
The IUPAC name of 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid (CID 162170330) is 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid.
What is the SMILES notation for 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid?
The canonical SMILES for 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid is CCO.CCOC(=O)c1cccc(CC2=Nc3c(c(=O)n(C)c(=O)n3C)C2)c1.Cn1c2c(c(=O)n(C)c1=O)CC(Cc1cccc(C#N)c1)=N2.O=S(=O)(O)O.
What is the InChIKey of 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid?
The InChIKey is WLFOUXLCROUGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4.C16H14N4O2.C2H6O.H2O4S/c1-4-25-17(23)12-7-5-6-11(8-12)9-13-10-14-15(19-13)20(2)18(24)21(3)16(14)22;1-19-14-13(15(21)20(2)16(19)22)8-12(18-14)7-10-4-3-5-11(6-10)9-17;1-2-3;1-5(2,3)4/h5-8H,4,9-10H2,1-3H3;3-6H,7-8H2,1-2H3;3H,2H2,1H3;(H2,1,2,3,4).
What are the key properties of 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid?
3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid has a molecular weight of 779.83 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzonitrile;ethanol;ethyl 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]benzoate;sulfuric acid is sourced from PubChem (CID 162170330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).