N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C22H28N4O4S — CID 51364107

IUPACN-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)c(OC)c1
InChIInChI=1S/C22H28N4O4S/c1-13(2)8-9-26-21(28)20-17(10-14(3)23-20)25-22(26)31-12-19(27)24-16-7-6-15(29-4)11-18(16)30-5/h6-7,10-11,13,23H,8-9,12H2,1-5H3,(H,24,27)
InChIKeyXCUPARYQGFJUDP-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.83
Rot. Bonds9

About N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 51364107) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID51364107
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)c(OC)c1
InChIInChI=1S/C22H28N4O4S/c1-13(2)8-9-26-21(28)20-17(10-14(3)23-20)25-22(26)31-12-19(27)24-16-7-6-15(29-4)11-18(16)30-5/h6-7,10-11,13,23H,8-9,12H2,1-5H3,(H,24,27)
InChIKeyXCUPARYQGFJUDP-UHFFFAOYSA-N
XLogP3.83
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 51364141
N-[(3,4-dimethylphenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50929398
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 51364094
N-(3-cyanophenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927497
N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51369842
N-(2,4-dimethoxyphenyl)-2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921804
N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51369917
2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 50927152
ethyl 2-[[2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 51364080
N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 50927455
N-(2,4-dimethoxyphenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3596491
N-butyl-N-methyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927461

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 51364107) is N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is XCUPARYQGFJUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-13(2)8-9-26-21(28)20-17(10-14(3)23-20)25-22(26)31-12-19(27)24-16-7-6-15(29-4)11-18(16)30-5/h6-7,10-11,13,23H,8-9,12H2,1-5H3,(H,24,27).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 51364107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).