methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

C17H19ClN4O4S — CID 73448815

IUPACmethyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=NC2C(C(=O)N(Cc3ccc(Cl)cc3)C(=O)N2C)N1C
InChIInChI=1S/C17H19ClN4O4S/c1-20-13-14(19-16(20)27-9-12(23)26-3)21(2)17(25)22(15(13)24)8-10-4-6-11(18)7-5-10/h4-7,13-14H,8-9H2,1-3H3
InChIKeyGXKXAFQQYOMTFH-UHFFFAOYSA-N
MW410.88 g/mol
LogP1.64
Rot. Bonds4

About methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate (PubChem CID 73448815) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
PubChem CID73448815
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Namemethyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=NC2C(C(=O)N(Cc3ccc(Cl)cc3)C(=O)N2C)N1C
InChIInChI=1S/C17H19ClN4O4S/c1-20-13-14(19-16(20)27-9-12(23)26-3)21(2)17(25)22(15(13)24)8-10-4-6-11(18)7-5-10/h4-7,13-14H,8-9H2,1-3H3
InChIKeyGXKXAFQQYOMTFH-UHFFFAOYSA-N
XLogP1.64
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate with MolForge

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Related Compounds

1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73329130
8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 74526103
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212821
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281206
8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327927
methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate
CID 129269494
7-(4-chlorophenyl)-4-methyl-2-(2-oxopropyl)-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 73281137
methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate
CID 129267960
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
4-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 73283237
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate (CID 73448815) is methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate is COC(=O)CSC1=NC2C(C(=O)N(Cc3ccc(Cl)cc3)C(=O)N2C)N1C.
What is the InChIKey of methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The InChIKey is GXKXAFQQYOMTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-20-13-14(19-16(20)27-9-12(23)26-3)21(2)17(25)22(15(13)24)8-10-4-6-11(18)7-5-10/h4-7,13-14H,8-9H2,1-3H3.
What are the key properties of methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate has a molecular weight of 410.88 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate is sourced from PubChem (CID 73448815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).