2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C8H6N4 — CID 82652088

IUPAC2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1ncc2c(C#N)c[nH]c2n1
InChIInChI=1S/C8H6N4/c1-5-10-4-7-6(2-9)3-11-8(7)12-5/h3-4H,1H3,(H,10,11,12)
InChIKeySHMQOKBEQXIFMD-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.14
Rot. Bonds

About 2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 82652088) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID82652088
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Name2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1ncc2c(C#N)c[nH]c2n1
InChIInChI=1S/C8H6N4/c1-5-10-4-7-6(2-9)3-11-8(7)12-5/h3-4H,1H3,(H,10,11,12)
InChIKeySHMQOKBEQXIFMD-UHFFFAOYSA-N
XLogP1.14
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 82652088) is 2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1ncc2c(C#N)c[nH]c2n1.
What is the InChIKey of 2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is SHMQOKBEQXIFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-5-10-4-7-6(2-9)3-11-8(7)12-5/h3-4H,1H3,(H,10,11,12).
What are the key properties of 2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 82652088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).