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

C21H25ClN4O2S — CID 51369842

IUPACN-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc2nc(SCC(=O)NCc3cccc(Cl)c3)n(CCC(C)C)c(=O)c2[nH]1
InChIInChI=1S/C21H25ClN4O2S/c1-13(2)7-8-26-20(28)19-17(9-14(3)24-19)25-21(26)29-12-18(27)23-11-15-5-4-6-16(22)10-15/h4-6,9-10,13,24H,7-8,11-12H2,1-3H3,(H,23,27)
InChIKeyCZGOVPUPXYPKQW-UHFFFAOYSA-N
MW432.98 g/mol
LogP4.14
Rot. Bonds8

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

N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 51369842) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID51369842
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc2nc(SCC(=O)NCc3cccc(Cl)c3)n(CCC(C)C)c(=O)c2[nH]1
InChIInChI=1S/C21H25ClN4O2S/c1-13(2)7-8-26-20(28)19-17(9-14(3)24-19)25-21(26)29-12-18(27)23-11-15-5-4-6-16(22)10-15/h4-6,9-10,13,24H,7-8,11-12H2,1-3H3,(H,23,27)
InChIKeyCZGOVPUPXYPKQW-UHFFFAOYSA-N
XLogP4.14
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044
N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364099
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 95921105
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-bromophenyl)methyl]-2-[(3-ethyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50929368
N-[2-(4-chlorophenyl)ethyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364086
N-(3-cyanophenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927497
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 50927538
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 50927514
N-(furan-2-ylmethyl)-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927381
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide
CID 51364093

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 51369842) is N-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1cc2nc(SCC(=O)NCc3cccc(Cl)c3)n(CCC(C)C)c(=O)c2[nH]1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is CZGOVPUPXYPKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-13(2)7-8-26-20(28)19-17(9-14(3)24-19)25-21(26)29-12-18(27)23-11-15-5-4-6-16(22)10-15/h4-6,9-10,13,24H,7-8,11-12H2,1-3H3,(H,23,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 432.98 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 51369842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).