tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate

C18H21N5O3 — CID 136991267

IUPACtert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1nc2c(ncn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C18H21N5O3/c1-18(2,3)26-13(24)10-22(4)17-20-15-14(16(25)21-17)19-11-23(15)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,20,21,25)
InChIKeyRPJKLNSTOFMUQO-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.89
Rot. Bonds4

About tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate

tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate (PubChem CID 136991267) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate
PubChem CID136991267
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Nametert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1nc2c(ncn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C18H21N5O3/c1-18(2,3)26-13(24)10-22(4)17-20-15-14(16(25)21-17)19-11-23(15)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,20,21,25)
InChIKeyRPJKLNSTOFMUQO-UHFFFAOYSA-N
XLogP1.89
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,9-diphenylpurine-2,6-dione
CID 142636017
2-amino-9-(3-methylphenyl)-1H-purin-6-one
CID 135416977
tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 135535750
tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11993827
tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate
CID 121379513
2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride
CID 135539668
methyl 2-methyl-3-[methyl-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]propanoate
CID 137264966
2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one
CID 135491182
9-phenyl-2-sulfanylidene-3H-purin-6-one
CID 172838575
9-(4-methoxyphenyl)-1H-purin-6-one
CID 135491131
tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
CID 3604332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate (CID 136991267) is tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate is CN(CC(=O)OC(C)(C)C)c1nc2c(ncn2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate?
The InChIKey is RPJKLNSTOFMUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-18(2,3)26-13(24)10-22(4)17-20-15-14(16(25)21-17)19-11-23(15)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,20,21,25).
What are the key properties of tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate?
tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate has a molecular weight of 355.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-(6-oxo-9-phenyl-1H-purin-2-yl)amino]acetate is sourced from PubChem (CID 136991267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).