4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one

C18H22ClN3OS — CID 135817251

IUPAC4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccc(Cl)cc2)nc(SCCN2CCCC2)[nH]c1=O
InChIInChI=1S/C18H22ClN3OS/c1-13-16(12-14-4-6-15(19)7-5-14)20-18(21-17(13)23)24-11-10-22-8-2-3-9-22/h4-7H,2-3,8-12H2,1H3,(H,20,21,23)
InChIKeyUFGGLCSIGHZTPW-UHFFFAOYSA-N
MW363.91 g/mol
LogP3.51
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one

4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135817251) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135817251
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccc(Cl)cc2)nc(SCCN2CCCC2)[nH]c1=O
InChIInChI=1S/C18H22ClN3OS/c1-13-16(12-14-4-6-15(19)7-5-14)20-18(21-17(13)23)24-11-10-22-8-2-3-9-22/h4-7H,2-3,8-12H2,1H3,(H,20,21,23)
InChIKeyUFGGLCSIGHZTPW-UHFFFAOYSA-N
XLogP3.51
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one (CID 135817251) is 4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one is Cc1c(Cc2ccc(Cl)cc2)nc(SCCN2CCCC2)[nH]c1=O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is UFGGLCSIGHZTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-13-16(12-14-4-6-15(19)7-5-14)20-18(21-17(13)23)24-11-10-22-8-2-3-9-22/h4-7H,2-3,8-12H2,1H3,(H,20,21,23).
What are the key properties of 4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 363.91 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135817251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).