2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile

C20H15N5O — CID 74223776

IUPAC2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile
SMILESCc1ncnc(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1C#N
InChIInChI=1S/C20H15N5O/c1-12-19(13(2)25-11-24-12)16-4-3-15(9-14(16)10-21)26-20-17-5-7-22-18(17)6-8-23-20/h3-9,11,22H,1-2H3
InChIKeyIDEFBALKKQKLHQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.30
Rot. Bonds3

About 2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile

2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile (PubChem CID 74223776) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile
PubChem CID74223776
Molecular FormulaC20H15N5O
Molecular Weight341.37 g/mol
Exact Mass341.13
IUPAC Name2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile
SMILESCc1ncnc(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1C#N
InChIInChI=1S/C20H15N5O/c1-12-19(13(2)25-11-24-12)16-4-3-15(9-14(16)10-21)26-20-17-5-7-22-18(17)6-8-23-20/h3-9,11,22H,1-2H3
InChIKeyIDEFBALKKQKLHQ-UHFFFAOYSA-N
XLogP4.30
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile?
The IUPAC name of 2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile (CID 74223776) is 2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile is Cc1ncnc(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1C#N.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile?
The InChIKey is IDEFBALKKQKLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O/c1-12-19(13(2)25-11-24-12)16-4-3-15(9-14(16)10-21)26-20-17-5-7-22-18(17)6-8-23-20/h3-9,11,22H,1-2H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile?
2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile has a molecular weight of 341.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile is sourced from PubChem (CID 74223776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).