dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C17H18ClN5O6 — CID 4784357

IUPACdimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1[nH]c(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C(=O)OC)c1C
InChIInChI=1S/C17H18ClN5O6/c1-7-9(14(25)28-4)8(19-10(7)15(26)29-5)6-23-11-12(20-16(23)18)21(2)17(27)22(3)13(11)24/h19H,6H2,1-5H3
InChIKeyGSSOAWRJOAPENA-UHFFFAOYSA-N
MW423.81 g/mol
LogP0.35
Rot. Bonds4

About dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 4784357) has the molecular formula C17H18ClN5O6 and a molecular weight of 423.81 g/mol. Its IUPAC name is dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID4784357
Molecular FormulaC17H18ClN5O6
Molecular Weight423.81 g/mol
Exact Mass423.09
IUPAC Namedimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1[nH]c(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C(=O)OC)c1C
InChIInChI=1S/C17H18ClN5O6/c1-7-9(14(25)28-4)8(19-10(7)15(26)29-5)6-23-11-12(20-16(23)18)21(2)17(27)22(3)13(11)24/h19H,6H2,1-5H3
InChIKeyGSSOAWRJOAPENA-UHFFFAOYSA-N
XLogP0.35
TPSA130.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 4784357) is dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1[nH]c(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is GSSOAWRJOAPENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O6/c1-7-9(14(25)28-4)8(19-10(7)15(26)29-5)6-23-11-12(20-16(23)18)21(2)17(27)22(3)13(11)24/h19H,6H2,1-5H3.
What are the key properties of dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 423.81 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 4784357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).