4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile

C15H12N4O — CID 110429700

IUPAC4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
SMILESCc1cc2c(=O)n(Cc3ccc(C#N)cc3)cnc2[nH]1
InChIInChI=1S/C15H12N4O/c1-10-6-13-14(18-10)17-9-19(15(13)20)8-12-4-2-11(7-16)3-5-12/h2-6,9,18H,8H2,1H3
InChIKeySNILLVUZWGLTNG-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.95
Rot. Bonds2

About 4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile

4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile (PubChem CID 110429700) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
PubChem CID110429700
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
SMILESCc1cc2c(=O)n(Cc3ccc(C#N)cc3)cnc2[nH]1
InChIInChI=1S/C15H12N4O/c1-10-6-13-14(18-10)17-9-19(15(13)20)8-12-4-2-11(7-16)3-5-12/h2-6,9,18H,8H2,1H3
InChIKeySNILLVUZWGLTNG-UHFFFAOYSA-N
XLogP1.95
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 118722441
4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 4531532
3-[3-(4-chlorophenoxy)propyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429893
6-methyl-3-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429627
6-methyl-3-(2-thiophen-3-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 19004986
4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114582271
3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 8536688
N-(4-chloro-2-methylphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110429967
2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N,N-dipropylacetamide
CID 110429772
N-(5-chloro-2-methoxyphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110430077
1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 112731665
N-(3-hydroxyphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110429799

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile (CID 110429700) is 4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile is Cc1cc2c(=O)n(Cc3ccc(C#N)cc3)cnc2[nH]1.
What is the InChIKey of 4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile?
The InChIKey is SNILLVUZWGLTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O/c1-10-6-13-14(18-10)17-9-19(15(13)20)8-12-4-2-11(7-16)3-5-12/h2-6,9,18H,8H2,1H3.
What are the key properties of 4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile?
4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile has a molecular weight of 264.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 110429700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).