3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile

C21H16N4O — CID 23799533

IUPAC3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile
SMILESCc1c(C#N)n(-c2ccccc2)c2c(=O)n(Cc3ccccc3)cnc12
InChIInChI=1S/C21H16N4O/c1-15-18(12-22)25(17-10-6-3-7-11-17)20-19(15)23-14-24(21(20)26)13-16-8-4-2-5-9-16/h2-11,14H,13H2,1H3
InChIKeyQIHHNEQLZHKRGC-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.42
Rot. Bonds3

About 3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile

3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 23799533) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile
PubChem CID23799533
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile
SMILESCc1c(C#N)n(-c2ccccc2)c2c(=O)n(Cc3ccccc3)cnc12
InChIInChI=1S/C21H16N4O/c1-15-18(12-22)25(17-10-6-3-7-11-17)20-19(15)23-14-24(21(20)26)13-16-8-4-2-5-9-16/h2-11,14H,13H2,1H3
InChIKeyQIHHNEQLZHKRGC-UHFFFAOYSA-N
XLogP3.42
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The IUPAC name of 3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile (CID 23799533) is 3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile is Cc1c(C#N)n(-c2ccccc2)c2c(=O)n(Cc3ccccc3)cnc12.
What is the InChIKey of 3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The InChIKey is QIHHNEQLZHKRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c1-15-18(12-22)25(17-10-6-3-7-11-17)20-19(15)23-14-24(21(20)26)13-16-8-4-2-5-9-16/h2-11,14H,13H2,1H3.
What are the key properties of 3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile?
3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 340.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 23799533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).