N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

C20H17Cl2N3O2S — CID 135952735

IUPACN-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NCc1ccccc1Cl
InChIInChI=1S/C20H17Cl2N3O2S/c21-15-6-3-4-13(8-15)12-28-20-24-16(10-19(27)25-20)9-18(26)23-11-14-5-1-2-7-17(14)22/h1-8,10H,9,11-12H2,(H,23,26)(H,24,25,27)
InChIKeyYBKGDPXVFLSNCO-UHFFFAOYSA-N
MW434.35 g/mol
LogP4.23
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 135952735) has the molecular formula C20H17Cl2N3O2S and a molecular weight of 434.35 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID135952735
Molecular FormulaC20H17Cl2N3O2S
Molecular Weight434.35 g/mol
Exact Mass433.04
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NCc1ccccc1Cl
InChIInChI=1S/C20H17Cl2N3O2S/c21-15-6-3-4-13(8-15)12-28-20-24-16(10-19(27)25-20)9-18(26)23-11-14-5-1-2-7-17(14)22/h1-8,10H,9,11-12H2,(H,23,26)(H,24,25,27)
InChIKeyYBKGDPXVFLSNCO-UHFFFAOYSA-N
XLogP4.23
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 135952735) is N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is O=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is YBKGDPXVFLSNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S/c21-15-6-3-4-13(8-15)12-28-20-24-16(10-19(27)25-20)9-18(26)23-11-14-5-1-2-7-17(14)22/h1-8,10H,9,11-12H2,(H,23,26)(H,24,25,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 434.35 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 135952735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).