1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile

C15H12N4 — CID 153487622

IUPAC1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile
SMILESCc1cn(C)c2c(C#N)cc(-c3ccncn3)cc12
InChIInChI=1S/C15H12N4/c1-10-8-19(2)15-12(7-16)5-11(6-13(10)15)14-3-4-17-9-18-14/h3-6,8-9H,1-2H3
InChIKeyDUZGIAHWJYNXGV-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.82
Rot. Bonds1

About 1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile

1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile (PubChem CID 153487622) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile
PubChem CID153487622
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile
SMILESCc1cn(C)c2c(C#N)cc(-c3ccncn3)cc12
InChIInChI=1S/C15H12N4/c1-10-8-19(2)15-12(7-16)5-11(6-13(10)15)14-3-4-17-9-18-14/h3-6,8-9H,1-2H3
InChIKeyDUZGIAHWJYNXGV-UHFFFAOYSA-N
XLogP2.82
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile (CID 153487622) is 1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile is Cc1cn(C)c2c(C#N)cc(-c3ccncn3)cc12.
What is the InChIKey of 1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile?
The InChIKey is DUZGIAHWJYNXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c1-10-8-19(2)15-12(7-16)5-11(6-13(10)15)14-3-4-17-9-18-14/h3-6,8-9H,1-2H3.
What are the key properties of 1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile?
1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile is sourced from PubChem (CID 153487622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).