2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C26H20N4O — CID 135524134

IUPAC2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2)nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12
InChIInChI=1S/C26H20N4O/c31-26-22-17-23(28-25(22)29-24(30-26)15-19-9-5-2-6-10-19)20-13-14-27-21(16-20)12-11-18-7-3-1-4-8-18/h1-14,16-17H,15H2,(H2,28,29,30,31)/b12-11+
InChIKeyBUNJRVUMXKHWBD-VAWYXSNFSA-N
MW404.47 g/mol
LogP5.07
Rot. Bonds5

About 2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135524134) has the molecular formula C26H20N4O and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135524134
Molecular FormulaC26H20N4O
Molecular Weight404.47 g/mol
Exact Mass404.16
IUPAC Name2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2)nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12
InChIInChI=1S/C26H20N4O/c31-26-22-17-23(28-25(22)29-24(30-26)15-19-9-5-2-6-10-19)20-13-14-27-21(16-20)12-11-18-7-3-1-4-8-18/h1-14,16-17H,15H2,(H2,28,29,30,31)/b12-11+
InChIKeyBUNJRVUMXKHWBD-VAWYXSNFSA-N
XLogP5.07
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135524134) is 2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2)nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12.
What is the InChIKey of 2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is BUNJRVUMXKHWBD-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H20N4O/c31-26-22-17-23(28-25(22)29-24(30-26)15-19-9-5-2-6-10-19)20-13-14-27-21(16-20)12-11-18-7-3-1-4-8-18/h1-14,16-17H,15H2,(H2,28,29,30,31)/b12-11+.
What are the key properties of 2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 404.47 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135524134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).