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

C20H22ClFN4O2S — CID 51364099

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc2nc(SCC(=O)NCc3ccc(F)c(Cl)c3)n(CC(C)C)c(=O)c2[nH]1
InChIInChI=1S/C20H22ClFN4O2S/c1-11(2)9-26-19(28)18-16(6-12(3)24-18)25-20(26)29-10-17(27)23-8-13-4-5-15(22)14(21)7-13/h4-7,11,24H,8-10H2,1-3H3,(H,23,27)
InChIKeyCYICWRPPFJIXLK-UHFFFAOYSA-N
MW436.94 g/mol
LogP3.89
Rot. Bonds7

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

N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 51364099) has the molecular formula C20H22ClFN4O2S and a molecular weight of 436.94 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID51364099
Molecular FormulaC20H22ClFN4O2S
Molecular Weight436.94 g/mol
Exact Mass436.11
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc2nc(SCC(=O)NCc3ccc(F)c(Cl)c3)n(CC(C)C)c(=O)c2[nH]1
InChIInChI=1S/C20H22ClFN4O2S/c1-11(2)9-26-19(28)18-16(6-12(3)24-18)25-20(26)29-10-17(27)23-8-13-4-5-15(22)14(21)7-13/h4-7,11,24H,8-10H2,1-3H3,(H,23,27)
InChIKeyCYICWRPPFJIXLK-UHFFFAOYSA-N
XLogP3.89
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 95921105
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-chloro-4-fluorophenyl)methyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363945
N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927333
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide
CID 51364093
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-[(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-(furan-2-ylmethyl)-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927381
N-(2-chloro-6-methylphenyl)-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927433
N-butan-2-yl-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927387
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 50927538
N-[(3-bromophenyl)methyl]-2-[(3-ethyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50929368

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1cc2nc(SCC(=O)NCc3ccc(F)c(Cl)c3)n(CC(C)C)c(=O)c2[nH]1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is CYICWRPPFJIXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2S/c1-11(2)9-26-19(28)18-16(6-12(3)24-18)25-20(26)29-10-17(27)23-8-13-4-5-15(22)14(21)7-13/h4-7,11,24H,8-10H2,1-3H3,(H,23,27).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 436.94 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 51364099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).