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

C21H16N4O — CID 878499

IUPAC3-benzyl-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1c(C#N)c2ncn(Cc3ccccc3)c(=O)c2n1-c1ccccc1
InChIInChI=1S/C21H16N4O/c1-15-18(12-22)19-20(25(15)17-10-6-3-7-11-17)21(26)24(14-23-19)13-16-8-4-2-5-9-16/h2-11,14H,13H2,1H3
InChIKeyPVIABTJIOOAOEW-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.42
Rot. Bonds3

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

3-benzyl-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 878499) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-benzyl-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name3-benzyl-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID878499
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name3-benzyl-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1c(C#N)c2ncn(Cc3ccccc3)c(=O)c2n1-c1ccccc1
InChIInChI=1S/C21H16N4O/c1-15-18(12-22)19-20(25(15)17-10-6-3-7-11-17)21(26)24(14-23-19)13-16-8-4-2-5-9-16/h2-11,14H,13H2,1H3
InChIKeyPVIABTJIOOAOEW-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-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 3-benzyl-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 878499) is 3-benzyl-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 3-benzyl-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 3-benzyl-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cc1c(C#N)c2ncn(Cc3ccccc3)c(=O)c2n1-c1ccccc1.
What is the InChIKey of 3-benzyl-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is PVIABTJIOOAOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c1-15-18(12-22)19-20(25(15)17-10-6-3-7-11-17)21(26)24(14-23-19)13-16-8-4-2-5-9-16/h2-11,14H,13H2,1H3.
What are the key properties of 3-benzyl-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
3-benzyl-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-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-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 878499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).