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

C16H11N5O — CID 948293

IUPAC3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1c(C#N)c2ncn(CC#N)c(=O)c2n1-c1ccccc1
InChIInChI=1S/C16H11N5O/c1-11-13(9-18)14-15(16(22)20(8-7-17)10-19-14)21(11)12-5-3-2-4-6-12/h2-6,10H,8H2,1H3
InChIKeyQGGZEAGLIOVRKG-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.89
Rot. Bonds2

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

3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 948293) has the molecular formula C16H11N5O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID948293
Molecular FormulaC16H11N5O
Molecular Weight289.30 g/mol
Exact Mass289.10
IUPAC Name3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1c(C#N)c2ncn(CC#N)c(=O)c2n1-c1ccccc1
InChIInChI=1S/C16H11N5O/c1-11-13(9-18)14-15(16(22)20(8-7-17)10-19-14)21(11)12-5-3-2-4-6-12/h2-6,10H,8H2,1H3
InChIKeyQGGZEAGLIOVRKG-UHFFFAOYSA-N
XLogP1.89
TPSA87.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 948293) is 3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cc1c(C#N)c2ncn(CC#N)c(=O)c2n1-c1ccccc1.
What is the InChIKey of 3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is QGGZEAGLIOVRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O/c1-11-13(9-18)14-15(16(22)20(8-7-17)10-19-14)21(11)12-5-3-2-4-6-12/h2-6,10H,8H2,1H3.
What are the key properties of 3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 289.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-6-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 948293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).