2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C21H29N5O4S — CID 112842947

IUPAC2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCCn1c(=O)n(CC(=O)NCc2sccc2C)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C21H29N5O4S/c1-4-6-9-25-19-18(24(8-5-2)16(13-27)23-19)20(29)26(21(25)30)12-17(28)22-11-15-14(3)7-10-31-15/h7,10,27H,4-6,8-9,11-13H2,1-3H3,(H,22,28)
InChIKeyFSNMMNSBCOIBIY-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.75
Rot. Bonds10

About 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 112842947) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID112842947
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCCn1c(=O)n(CC(=O)NCc2sccc2C)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C21H29N5O4S/c1-4-6-9-25-19-18(24(8-5-2)16(13-27)23-19)20(29)26(21(25)30)12-17(28)22-11-15-14(3)7-10-31-15/h7,10,27H,4-6,8-9,11-13H2,1-3H3,(H,22,28)
InChIKeyFSNMMNSBCOIBIY-UHFFFAOYSA-N
XLogP1.75
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 55480118
2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 55480119
3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione
CID 110882468
3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione
CID 71900474
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide
CID 98790310
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 32990360
3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione
CID 55572717
1-butyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopyridazine-3-carboxamide
CID 32958719
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46923188
N-butyl-2-(7-methyl-2,4-dioxo-1-pentylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 141463438
2-[7-(2-methoxyethyl)-8-methyl-2,6-dioxo-3-propylpurin-1-yl]-N-phenylacetamide
CID 26057512
N-[(3-methylthiophen-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 32957981

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 112842947) is 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCCCn1c(=O)n(CC(=O)NCc2sccc2C)c(=O)c2c1nc(CO)n2CCC.
What is the InChIKey of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is FSNMMNSBCOIBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-4-6-9-25-19-18(24(8-5-2)16(13-27)23-19)20(29)26(21(25)30)12-17(28)22-11-15-14(3)7-10-31-15/h7,10,27H,4-6,8-9,11-13H2,1-3H3,(H,22,28).
What are the key properties of 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 112842947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).