5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C11H12N4O — CID 135506491

IUPAC5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCCc1c(C#N)c2nc[nH]c(=O)c2n1CC
InChIInChI=1S/C11H12N4O/c1-3-8-7(5-12)9-10(15(8)4-2)11(16)14-6-13-9/h6H,3-4H2,1-2H3,(H,13,14,16)
InChIKeyJXFCJGMBXPWVIF-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.18
Rot. Bonds2

About 5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile

5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 135506491) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID135506491
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCCc1c(C#N)c2nc[nH]c(=O)c2n1CC
InChIInChI=1S/C11H12N4O/c1-3-8-7(5-12)9-10(15(8)4-2)11(16)14-6-13-9/h6H,3-4H2,1-2H3,(H,13,14,16)
InChIKeyJXFCJGMBXPWVIF-UHFFFAOYSA-N
XLogP1.18
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 135506491) is 5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile is CCc1c(C#N)c2nc[nH]c(=O)c2n1CC.
What is the InChIKey of 5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is JXFCJGMBXPWVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-3-8-7(5-12)9-10(15(8)4-2)11(16)14-6-13-9/h6H,3-4H2,1-2H3,(H,13,14,16).
What are the key properties of 5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 216.24 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 135506491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).