4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C20H18N4O3S — CID 43995676

IUPAC4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2cccc([N+](=O)[O-])c2)c2c(n1Cc1cccnc1)CCC2
InChIInChI=1S/C20H18N4O3S/c25-20-22-19(28-13-14-4-1-6-16(10-14)24(26)27)17-7-2-8-18(17)23(20)12-15-5-3-9-21-11-15/h1,3-6,9-11H,2,7-8,12-13H2
InChIKeyPURIFEJRFJYDSL-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.38
Rot. Bonds6

About 4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 43995676) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID43995676
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2cccc([N+](=O)[O-])c2)c2c(n1Cc1cccnc1)CCC2
InChIInChI=1S/C20H18N4O3S/c25-20-22-19(28-13-14-4-1-6-16(10-14)24(26)27)17-7-2-8-18(17)23(20)12-15-5-3-9-21-11-15/h1,3-6,9-11H,2,7-8,12-13H2
InChIKeyPURIFEJRFJYDSL-UHFFFAOYSA-N
XLogP3.38
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 16874719
4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43995674
4-[(3-nitrophenyl)methylsulfanyl]-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41428513
4-[(3-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581447
1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one
CID 18587823
1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518899
4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518875
2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 7192092
N-benzyl-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995588
N-(4-acetylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 26843665
ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 41019263
4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581405

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 43995676) is 4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2cccc([N+](=O)[O-])c2)c2c(n1Cc1cccnc1)CCC2.
What is the InChIKey of 4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is PURIFEJRFJYDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c25-20-22-19(28-13-14-4-1-6-16(10-14)24(26)27)17-7-2-8-18(17)23(20)12-15-5-3-9-21-11-15/h1,3-6,9-11H,2,7-8,12-13H2.
What are the key properties of 4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 394.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 43995676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).