methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate

C20H19N3O4S — CID 43995654

IUPACmethyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)o1
InChIInChI=1S/C20H19N3O4S/c1-26-19(24)17-9-8-14(27-17)12-28-18-15-6-4-7-16(15)23(20(25)22-18)11-13-5-2-3-10-21-13/h2-3,5,8-10H,4,6-7,11-12H2,1H3
InChIKeyQLFANKFJTCUMHQ-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.85
Rot. Bonds6

About methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 43995654) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID43995654
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Namemethyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)o1
InChIInChI=1S/C20H19N3O4S/c1-26-19(24)17-9-8-14(27-17)12-28-18-15-6-4-7-16(15)23(20(25)22-18)11-13-5-2-3-10-21-13/h2-3,5,8-10H,4,6-7,11-12H2,1H3
InChIKeyQLFANKFJTCUMHQ-UHFFFAOYSA-N
XLogP2.85
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581405
4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518917
4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518875
4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518872
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677669
N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995624
N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 43995541
N-(2-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41019212
N-(5-methyl-1,2-oxazol-3-yl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 40518827
N-(4-butylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995550
1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581443
N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18581397

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate (CID 43995654) is methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)o1.
What is the InChIKey of methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is QLFANKFJTCUMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-26-19(24)17-9-8-14(27-17)12-28-18-15-6-4-7-16(15)23(20(25)22-18)11-13-5-2-3-10-21-13/h2-3,5,8-10H,4,6-7,11-12H2,1H3.
What are the key properties of methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 43995654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).