methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate

C15H16N6O3 — CID 135499976

IUPACmethyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate
SMILESCOC(=O)Nc1nc2c(=O)[nH]c(N)nc2n1Cc1cccc(C)c1
InChIInChI=1S/C15H16N6O3/c1-8-4-3-5-9(6-8)7-21-11-10(12(22)19-13(16)18-11)17-14(21)20-15(23)24-2/h3-6H,7H2,1-2H3,(H,17,20,23)(H3,16,18,19,22)
InChIKeyZQHJVYKVZALCOQ-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.24
Rot. Bonds3

About methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate

methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate (PubChem CID 135499976) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate
PubChem CID135499976
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Namemethyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate
SMILESCOC(=O)Nc1nc2c(=O)[nH]c(N)nc2n1Cc1cccc(C)c1
InChIInChI=1S/C15H16N6O3/c1-8-4-3-5-9(6-8)7-21-11-10(12(22)19-13(16)18-11)17-14(21)20-15(23)24-2/h3-6H,7H2,1-2H3,(H,17,20,23)(H3,16,18,19,22)
InChIKeyZQHJVYKVZALCOQ-UHFFFAOYSA-N
XLogP1.24
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-9-(3-methylphenyl)-1H-purin-6-one
CID 135416977
2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one
CID 155290817
2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135434152
3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one
CID 60902327
3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
CID 137158185
methyl N-[6-[(3-methylphenyl)methylamino]pyridazin-3-yl]carbamate
CID 113041019
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one
CID 177418333
5-methoxy-3-[(3-methylphenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321749
3-[(3-methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
CID 11647142
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135461607
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 171133687
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate
CID 135778775

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate?
The IUPAC name of methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate (CID 135499976) is methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate.
What is the SMILES notation for methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate?
The canonical SMILES for methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate is COC(=O)Nc1nc2c(=O)[nH]c(N)nc2n1Cc1cccc(C)c1.
What is the InChIKey of methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate?
The InChIKey is ZQHJVYKVZALCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-8-4-3-5-9(6-8)7-21-11-10(12(22)19-13(16)18-11)17-14(21)20-15(23)24-2/h3-6H,7H2,1-2H3,(H,17,20,23)(H3,16,18,19,22).
What are the key properties of methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate?
methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate has a molecular weight of 328.33 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-amino-9-[(3-methylphenyl)methyl]-6-oxo-1H-purin-8-yl]carbamate is sourced from PubChem (CID 135499976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).