4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile

C18H16N4O2 — CID 71563297

IUPAC4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile
SMILESCn1c(=O)c2c(cc(/C=C/c3ccc(C#N)cc3)n2C)n(C)c1=O
InChIInChI=1S/C18H16N4O2/c1-20-14(9-8-12-4-6-13(11-19)7-5-12)10-15-16(20)17(23)22(3)18(24)21(15)2/h4-10H,1-3H3/b9-8+
InChIKeyFWYHZAHCIAKXRA-CMDGGOBGSA-N
MW320.35 g/mol
LogP1.62
Rot. Bonds2

About 4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile

4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile (PubChem CID 71563297) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile
PubChem CID71563297
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile
SMILESCn1c(=O)c2c(cc(/C=C/c3ccc(C#N)cc3)n2C)n(C)c1=O
InChIInChI=1S/C18H16N4O2/c1-20-14(9-8-12-4-6-13(11-19)7-5-12)10-15-16(20)17(23)22(3)18(24)21(15)2/h4-10H,1-3H3/b9-8+
InChIKeyFWYHZAHCIAKXRA-CMDGGOBGSA-N
XLogP1.62
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile with MolForge

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Related Compounds

2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
CID 56658248
3-(3-(dimethylamino)propyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 660048
1,3-dimethyl-5-(4-methylphenyl)-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664496
6-methyl-4-oxo-5-phenyl-3-(pyridin-2-ylmethyl)-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 947944
3-(cyanomethyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 948293
6-Benzyl-1,3-dimethyl-5-p-tolyl-1,6-dihydro-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 1992652
1,3-dimethyl-6-phenyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 12267225
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
CID 44123747
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391803
1,3-Dimethyl-5-(4-methylphenyl)-6-(pyridin-3-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 664561
6-Phenyl-3-propyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 9970296
1,3-Dimethyl-6-((E)-styryl)-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 9993865

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile (CID 71563297) is 4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile is Cn1c(=O)c2c(cc(/C=C/c3ccc(C#N)cc3)n2C)n(C)c1=O.
What is the InChIKey of 4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile?
The InChIKey is FWYHZAHCIAKXRA-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-20-14(9-8-12-4-6-13(11-19)7-5-12)10-15-16(20)17(23)22(3)18(24)21(15)2/h4-10H,1-3H3/b9-8+.
What are the key properties of 4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile?
4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile has a molecular weight of 320.35 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)ethenyl]benzonitrile is sourced from PubChem (CID 71563297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).