4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C16H14N6O2 — CID 148880247

IUPAC4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1noc(-c2nc(N)c3c(n2)N(Cc2ccccc2)C(=O)C3)n1
InChIInChI=1S/C16H14N6O2/c1-9-18-16(24-21-9)14-19-13(17)11-7-12(23)22(15(11)20-14)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,17,19,20)
InChIKeyPCXLVIMCHOUFQP-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.51
Rot. Bonds3

About 4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 148880247) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID148880247
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1noc(-c2nc(N)c3c(n2)N(Cc2ccccc2)C(=O)C3)n1
InChIInChI=1S/C16H14N6O2/c1-9-18-16(24-21-9)14-19-13(17)11-7-12(23)22(15(11)20-14)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,17,19,20)
InChIKeyPCXLVIMCHOUFQP-UHFFFAOYSA-N
XLogP1.51
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 148961154
4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159255276
4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129977
4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 123940426
N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide
CID 160708622
4-amino-2-butyl-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129991
4-amino-7-[(4-chlorophenyl)methyl]-2-(ethylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147683659
7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane
CID 91284509
4-amino-7-[(6-methyl-3-pyridinyl)methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147919325
4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 163985248
4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149497582
4-amino-7-[[3-(hydroxymethyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147979907

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 148880247) is 4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1noc(-c2nc(N)c3c(n2)N(Cc2ccccc2)C(=O)C3)n1.
What is the InChIKey of 4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is PCXLVIMCHOUFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c1-9-18-16(24-21-9)14-19-13(17)11-7-12(23)22(15(11)20-14)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,17,19,20).
What are the key properties of 4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 322.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 148880247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).