methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate

C17H18N4O3 — CID 135405210

IUPACmethyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2c(C)[nH]c3nc(N)[nH]c(=O)c23)cc1
InChIInChI=1S/C17H18N4O3/c1-9-12(13-14(19-9)20-17(18)21-15(13)22)8-5-10-3-6-11(7-4-10)16(23)24-2/h3-4,6-7H,5,8H2,1-2H3,(H4,18,19,20,21,22)
InChIKeyIKAFBJVZYPBVKC-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.71
Rot. Bonds4

About methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate

methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate (PubChem CID 135405210) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
PubChem CID135405210
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namemethyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2c(C)[nH]c3nc(N)[nH]c(=O)c23)cc1
InChIInChI=1S/C17H18N4O3/c1-9-12(13-14(19-9)20-17(18)21-15(13)22)8-5-10-3-6-11(7-4-10)16(23)24-2/h3-4,6-7H,5,8H2,1-2H3,(H4,18,19,20,21,22)
InChIKeyIKAFBJVZYPBVKC-UHFFFAOYSA-N
XLogP1.71
TPSA113.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate
CID 135516843
methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate
CID 137150170
5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium
CID 167680396
ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
CID 135692615
methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate
CID 134272989
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate
CID 135426807
4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid
CID 3382960
dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate
CID 142718206
methyl 4-[(4E)-4-[(2-amino-6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]pentyl]benzoate
CID 135443760
(2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid
CID 157231272
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate (CID 135405210) is methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate is COC(=O)c1ccc(CCc2c(C)[nH]c3nc(N)[nH]c(=O)c23)cc1.
What is the InChIKey of methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate?
The InChIKey is IKAFBJVZYPBVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-9-12(13-14(19-9)20-17(18)21-15(13)22)8-5-10-3-6-11(7-4-10)16(23)24-2/h3-4,6-7H,5,8H2,1-2H3,(H4,18,19,20,21,22).
What are the key properties of methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate?
methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate has a molecular weight of 326.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate is sourced from PubChem (CID 135405210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).