N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C20H25N3O5S — CID 41246005

IUPACN-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(=O)n(CCCO)c3c2CCC3)c(OC)c1
InChIInChI=1S/C20H25N3O5S/c1-27-13-7-8-15(17(11-13)28-2)21-18(25)12-29-19-14-5-3-6-16(14)23(9-4-10-24)20(26)22-19/h7-8,11,24H,3-6,9-10,12H2,1-2H3,(H,21,25)
InChIKeyGRKUZXZGKRUBQS-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.86
Rot. Bonds9

About N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 41246005) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID41246005
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(=O)n(CCCO)c3c2CCC3)c(OC)c1
InChIInChI=1S/C20H25N3O5S/c1-27-13-7-8-15(17(11-13)28-2)21-18(25)12-29-19-14-5-3-6-16(14)23(9-4-10-24)20(26)22-19/h7-8,11,24H,3-6,9-10,12H2,1-2H3,(H,21,25)
InChIKeyGRKUZXZGKRUBQS-UHFFFAOYSA-N
XLogP1.86
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18578565
N-(2,4-dimethoxyphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18578520
N-(2,5-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245727
2-[[1-[2-(diethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 42524645
N-(2,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 18578684
N-(2,5-dimethoxyphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18578521
2-[[1-[3-(diethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 43990934
2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 41246264
3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
CID 7385610
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 18578820
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 41245977
methyl 4-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 41246184

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 41246005) is N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc(=O)n(CCCO)c3c2CCC3)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is GRKUZXZGKRUBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-27-13-7-8-15(17(11-13)28-2)21-18(25)12-29-19-14-5-3-6-16(14)23(9-4-10-24)20(26)22-19/h7-8,11,24H,3-6,9-10,12H2,1-2H3,(H,21,25).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 419.50 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 41246005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).