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

C21H18F3N3OS — CID 18581443

IUPAC1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2cccc(C(F)(F)F)c2)c2c(n1Cc1ccccn1)CCC2
InChIInChI=1S/C21H18F3N3OS/c22-21(23,24)15-6-3-5-14(11-15)13-29-19-17-8-4-9-18(17)27(20(28)26-19)12-16-7-1-2-10-25-16/h1-3,5-7,10-11H,4,8-9,12-13H2
InChIKeyHNCSHJOUJXKNCN-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.49
Rot. Bonds5

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

1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 18581443) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID18581443
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2cccc(C(F)(F)F)c2)c2c(n1Cc1ccccn1)CCC2
InChIInChI=1S/C21H18F3N3OS/c22-21(23,24)15-6-3-5-14(11-15)13-29-19-17-8-4-9-18(17)27(20(28)26-19)12-16-7-1-2-10-25-16/h1-3,5-7,10-11H,4,8-9,12-13H2
InChIKeyHNCSHJOUJXKNCN-UHFFFAOYSA-N
XLogP4.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581405
4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518875
4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518917
4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518872
1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41099637
N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677891
4-[(3-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581447
methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
CID 43995654
N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18581397
N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995553
4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245698
4-[(3-methylphenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 7596733

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 18581443) is 1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2cccc(C(F)(F)F)c2)c2c(n1Cc1ccccn1)CCC2.
What is the InChIKey of 1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is HNCSHJOUJXKNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c22-21(23,24)15-6-3-5-14(11-15)13-29-19-17-8-4-9-18(17)27(20(28)26-19)12-16-7-1-2-10-25-16/h1-3,5-7,10-11H,4,8-9,12-13H2.
What are the key properties of 1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 417.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 18581443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).