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

C19H24ClN3OS — CID 135817252

IUPAC4-[(4-chlorophenyl)methyl]-5-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccc(Cl)cc2)nc(SCCN2CCCC2)[nH]c1=O
InChIInChI=1S/C19H24ClN3OS/c1-2-16-17(13-14-5-7-15(20)8-6-14)21-19(22-18(16)24)25-12-11-23-9-3-4-10-23/h5-8H,2-4,9-13H2,1H3,(H,21,22,24)
InChIKeyIGEJIXAXVQGSHV-UHFFFAOYSA-N
MW377.94 g/mol
LogP3.76
Rot. Bonds7

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

4-[(4-chlorophenyl)methyl]-5-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135817252) has the molecular formula C19H24ClN3OS and a molecular weight of 377.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-5-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-5-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135817252
Molecular FormulaC19H24ClN3OS
Molecular Weight377.94 g/mol
Exact Mass377.13
IUPAC Name4-[(4-chlorophenyl)methyl]-5-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccc(Cl)cc2)nc(SCCN2CCCC2)[nH]c1=O
InChIInChI=1S/C19H24ClN3OS/c1-2-16-17(13-14-5-7-15(20)8-6-14)21-19(22-18(16)24)25-12-11-23-9-3-4-10-23/h5-8H,2-4,9-13H2,1H3,(H,21,22,24)
InChIKeyIGEJIXAXVQGSHV-UHFFFAOYSA-N
XLogP3.76
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 53.76
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-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-5-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one (CID 135817252) is 4-[(4-chlorophenyl)methyl]-5-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-5-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-5-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one is CCc1c(Cc2ccc(Cl)cc2)nc(SCCN2CCCC2)[nH]c1=O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-5-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is IGEJIXAXVQGSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3OS/c1-2-16-17(13-14-5-7-15(20)8-6-14)21-19(22-18(16)24)25-12-11-23-9-3-4-10-23/h5-8H,2-4,9-13H2,1H3,(H,21,22,24).
What are the key properties of 4-[(4-chlorophenyl)methyl]-5-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
4-[(4-chlorophenyl)methyl]-5-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 377.94 g/mol, XLogP of 3.76, 7 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-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135817252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).