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

C16H15N5O2 — CID 137179094

IUPAC4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile
SMILESCc1cn(CCOc2ccc(C#N)cc2)c2c(=O)[nH]c(N)nc12
InChIInChI=1S/C16H15N5O2/c1-10-9-21(14-13(10)19-16(18)20-15(14)22)6-7-23-12-4-2-11(8-17)3-5-12/h2-5,9H,6-7H2,1H3,(H3,18,19,20,22)
InChIKeyKBINGTLKQLMBAX-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.57
Rot. Bonds4

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

4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile (PubChem CID 137179094) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile
PubChem CID137179094
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile
SMILESCc1cn(CCOc2ccc(C#N)cc2)c2c(=O)[nH]c(N)nc12
InChIInChI=1S/C16H15N5O2/c1-10-9-21(14-13(10)19-16(18)20-15(14)22)6-7-23-12-4-2-11(8-17)3-5-12/h2-5,9H,6-7H2,1H3,(H3,18,19,20,22)
InChIKeyKBINGTLKQLMBAX-UHFFFAOYSA-N
XLogP1.57
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-Amino-7-(3-methoxy-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135453917
2-amino-7-(4-(benzyloxy)benzyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135464196
2-Amino-7-(3-benzyloxy-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135492524
2-amino-5-[(4-methoxyphenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749911
2-Amino-7-phenoxy-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135480573
2-Amino-7-(3-phenoxy-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 136055840
5-(4-Methoxyphenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 171347504
4-Oxo-2-phenoxy-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 139222341
2-(4-Methylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 139222342
2-(3,4-Dimethylphenoxy)-4-oxo-3,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 139222343
2-(3-cyclopropyl-4-oxo-7-phenyl-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)-N-(2-ethoxyphenyl)acetamide
CID 53131627
N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenyl-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 53131687

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile (CID 137179094) is 4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile is Cc1cn(CCOc2ccc(C#N)cc2)c2c(=O)[nH]c(N)nc12.
What is the InChIKey of 4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile?
The InChIKey is KBINGTLKQLMBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-10-9-21(14-13(10)19-16(18)20-15(14)22)6-7-23-12-4-2-11(8-17)3-5-12/h2-5,9H,6-7H2,1H3,(H3,18,19,20,22).
What are the key properties of 4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile?
4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile has a molecular weight of 309.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy]benzonitrile is sourced from PubChem (CID 137179094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).