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

C17H17N5O4 — CID 137150170

IUPACmethyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C)Cc2cc3c(=O)[nH]c(N)nc3[nH]2)cc1
InChIInChI=1S/C17H17N5O4/c1-22(15(24)9-3-5-10(6-4-9)16(25)26-2)8-11-7-12-13(19-11)20-17(18)21-14(12)23/h3-7H,8H2,1-2H3,(H4,18,19,20,21,23)
InChIKeyGSDGDJXKSGSGJA-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.89
Rot. Bonds4

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

methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate (PubChem CID 137150170) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate
PubChem CID137150170
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Namemethyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C)Cc2cc3c(=O)[nH]c(N)nc3[nH]2)cc1
InChIInChI=1S/C17H17N5O4/c1-22(15(24)9-3-5-10(6-4-9)16(25)26-2)8-11-7-12-13(19-11)20-17(18)21-14(12)23/h3-7H,8H2,1-2H3,(H4,18,19,20,21,23)
InChIKeyGSDGDJXKSGSGJA-UHFFFAOYSA-N
XLogP0.89
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-amino-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135438441
methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 135405210
2-amino-6-(2-aminoethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 152552673
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214
methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate
CID 135915704
methyl 4-[methyl-[(2-methylphenyl)methyl]carbamoyl]benzoate
CID 9368938
methyl 4-[[(5-fluoro-1H-indole-2-carbonyl)-methylamino]methyl]benzoate
CID 37411683
2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
CID 135794245
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid
CID 155519837
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207
methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate
CID 166552592
N-(1H-imidazol-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 154850799

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate (CID 137150170) is methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(C)Cc2cc3c(=O)[nH]c(N)nc3[nH]2)cc1.
What is the InChIKey of methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate?
The InChIKey is GSDGDJXKSGSGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-22(15(24)9-3-5-10(6-4-9)16(25)26-2)8-11-7-12-13(19-11)20-17(18)21-14(12)23/h3-7H,8H2,1-2H3,(H4,18,19,20,21,23).
What are the key properties of methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate?
methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate has a molecular weight of 355.35 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate is sourced from PubChem (CID 137150170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).