3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile

C14H10N4O — CID 142556327

IUPAC3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile
SMILESCc1cn(-c2cccc(C#N)c2)c2nc[nH]c(=O)c12
InChIInChI=1S/C14H10N4O/c1-9-7-18(11-4-2-3-10(5-11)6-15)13-12(9)14(19)17-8-16-13/h2-5,7-8H,1H3,(H,16,17,19)
InChIKeyCCAHMSQBOOGFGD-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.89
Rot. Bonds1

About 3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile

3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile (PubChem CID 142556327) has the molecular formula C14H10N4O and a molecular weight of 250.26 g/mol. Its IUPAC name is 3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile
PubChem CID142556327
Molecular FormulaC14H10N4O
Molecular Weight250.26 g/mol
Exact Mass250.09
IUPAC Name3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile
SMILESCc1cn(-c2cccc(C#N)c2)c2nc[nH]c(=O)c12
InChIInChI=1S/C14H10N4O/c1-9-7-18(11-4-2-3-10(5-11)6-15)13-12(9)14(19)17-8-16-13/h2-5,7-8H,1H3,(H,16,17,19)
InChIKeyCCAHMSQBOOGFGD-UHFFFAOYSA-N
XLogP1.89
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile?
The IUPAC name of 3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile (CID 142556327) is 3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile.
What is the SMILES notation for 3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile?
The canonical SMILES for 3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile is Cc1cn(-c2cccc(C#N)c2)c2nc[nH]c(=O)c12.
What is the InChIKey of 3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile?
The InChIKey is CCAHMSQBOOGFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O/c1-9-7-18(11-4-2-3-10(5-11)6-15)13-12(9)14(19)17-8-16-13/h2-5,7-8H,1H3,(H,16,17,19).
What are the key properties of 3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile?
3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile has a molecular weight of 250.26 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile is sourced from PubChem (CID 142556327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).