methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate

C16H17N5O4 — CID 118961132

IUPACmethyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate
SMILESCOC(=O)C(C)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIInChI=1S/C16H17N5O4/c1-10(15(23)25-3)21-9-18-13-12(21)14(22)20(16(24)19(13)2)8-11-6-4-5-7-17-11/h4-7,9-10H,8H2,1-3H3
InChIKeySLZLFLNWEZIESE-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.07
Rot. Bonds4

About methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate

methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate (PubChem CID 118961132) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate
PubChem CID118961132
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Namemethyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate
SMILESCOC(=O)C(C)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIInChI=1S/C16H17N5O4/c1-10(15(23)25-3)21-9-18-13-12(21)14(22)20(16(24)19(13)2)8-11-6-4-5-7-17-11/h4-7,9-10H,8H2,1-3H3
InChIKeySLZLFLNWEZIESE-UHFFFAOYSA-N
XLogP0.07
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
CID 130449540
(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide
CID 130464476
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996
N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
CID 118961365
2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 168957684
1,3-dimethyl-2,6-dioxo-N-(pyridin-2-ylmethyl)purine-7-carboxamide
CID 134517917
N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
CID 118961428
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide
CID 4805082
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 742942
methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate
CID 118970218
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
CID 118961195

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate?
The IUPAC name of methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate (CID 118961132) is methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate.
What is the SMILES notation for methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate?
The canonical SMILES for methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate is COC(=O)C(C)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C.
What is the InChIKey of methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate?
The InChIKey is SLZLFLNWEZIESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-10(15(23)25-3)21-9-18-13-12(21)14(22)20(16(24)19(13)2)8-11-6-4-5-7-17-11/h4-7,9-10H,8H2,1-3H3.
What are the key properties of methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate?
methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate has a molecular weight of 343.34 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate is sourced from PubChem (CID 118961132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).