2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide

C20H18ClN3O2S — CID 135952648

IUPAC2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2S/c21-16-8-6-14(7-9-16)12-22-18(25)10-17-11-19(26)24-20(23-17)27-13-15-4-2-1-3-5-15/h1-9,11H,10,12-13H2,(H,22,25)(H,23,24,26)
InChIKeyIYBAMIFYRHXPNM-UHFFFAOYSA-N
MW399.90 g/mol
LogP3.57
Rot. Bonds7

About 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide

2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 135952648) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID135952648
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2S/c21-16-8-6-14(7-9-16)12-22-18(25)10-17-11-19(26)24-20(23-17)27-13-15-4-2-1-3-5-15/h1-9,11H,10,12-13H2,(H,22,25)(H,23,24,26)
InChIKeyIYBAMIFYRHXPNM-UHFFFAOYSA-N
XLogP3.57
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide (CID 135952648) is 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide is O=C(Cc1cc(=O)[nH]c(SCc2ccccc2)n1)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is IYBAMIFYRHXPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-16-8-6-14(7-9-16)12-22-18(25)10-17-11-19(26)24-20(23-17)27-13-15-4-2-1-3-5-15/h1-9,11H,10,12-13H2,(H,22,25)(H,23,24,26).
What are the key properties of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide?
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 399.90 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 135952648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).