N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide

C20H25N5O5S — CID 50841761

IUPACN-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)c(OC)c1
InChIInChI=1S/C20H25N5O5S/c1-23-17-16(18(27)25(3)20(28)24(17)2)22-19(23)31-9-8-15(26)21-11-12-6-7-13(29-4)10-14(12)30-5/h6-7,10H,8-9,11H2,1-5H3,(H,21,26)
InChIKeyVREYFYUCCGJSFJ-UHFFFAOYSA-N
MW447.52 g/mol
LogP0.79
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide

N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide (PubChem CID 50841761) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
PubChem CID50841761
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)c(OC)c1
InChIInChI=1S/C20H25N5O5S/c1-23-17-16(18(27)25(3)20(28)24(17)2)22-19(23)31-9-8-15(26)21-11-12-6-7-13(29-4)10-14(12)30-5/h6-7,10H,8-9,11H2,1-5H3,(H,21,26)
InChIKeyVREYFYUCCGJSFJ-UHFFFAOYSA-N
XLogP0.79
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841518
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841715
N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287643
N-(3-fluoro-4-methoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841666
N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841638
N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841664
8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione
CID 134065116
N-[(2,4-dimethoxyphenyl)methyl]-5-oxohexanamide
CID 71443665
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
N-(2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 23610222
N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287650
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 50841567

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide (CID 50841761) is N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide is COc1ccc(CNC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
The InChIKey is VREYFYUCCGJSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-23-17-16(18(27)25(3)20(28)24(17)2)22-19(23)31-9-8-15(26)21-11-12-6-7-13(29-4)10-14(12)30-5/h6-7,10H,8-9,11H2,1-5H3,(H,21,26).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide?
N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide has a molecular weight of 447.52 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide is sourced from PubChem (CID 50841761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).