5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile

C8H6N4 — CID 150858675

IUPAC5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile
SMILESCn1c(C#N)cc2ncncc21
InChIInChI=1S/C8H6N4/c1-12-6(3-9)2-7-8(12)4-10-5-11-7/h2,4-5H,1H3
InChIKeyKRNQAULWALEUQX-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.84
Rot. Bonds

About 5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile

5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 150858675) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is 5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile
PubChem CID150858675
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Name5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile
SMILESCn1c(C#N)cc2ncncc21
InChIInChI=1S/C8H6N4/c1-12-6(3-9)2-7-8(12)4-10-5-11-7/h2,4-5H,1H3
InChIKeyKRNQAULWALEUQX-UHFFFAOYSA-N
XLogP0.84
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The IUPAC name of 5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile (CID 150858675) is 5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile is Cn1c(C#N)cc2ncncc21.
What is the InChIKey of 5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The InChIKey is KRNQAULWALEUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-12-6(3-9)2-7-8(12)4-10-5-11-7/h2,4-5H,1H3.
What are the key properties of 5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile?
5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 158.16 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylpyrrolo[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 150858675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).