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

C22H22N2O2S — CID 20897355

IUPAC1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCOc1cccc(-n2c3c(c(SCc4ccccc4C)nc2=O)CCC3)c1
InChIInChI=1S/C22H22N2O2S/c1-15-7-3-4-8-16(15)14-27-21-19-11-6-12-20(19)24(22(25)23-21)17-9-5-10-18(13-17)26-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3
InChIKeyYLNKRUOJEOIZST-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.33
Rot. Bonds5

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

1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 20897355) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID20897355
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCOc1cccc(-n2c3c(c(SCc4ccccc4C)nc2=O)CCC3)c1
InChIInChI=1S/C22H22N2O2S/c1-15-7-3-4-8-16(15)14-27-21-19-11-6-12-20(19)24(22(25)23-21)17-9-5-10-18(13-17)26-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3
InChIKeyYLNKRUOJEOIZST-UHFFFAOYSA-N
XLogP4.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 20897355) is 1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is COc1cccc(-n2c3c(c(SCc4ccccc4C)nc2=O)CCC3)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is YLNKRUOJEOIZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-7-3-4-8-16(15)14-27-21-19-11-6-12-20(19)24(22(25)23-21)17-9-5-10-18(13-17)26-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 378.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 20897355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).