1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide

C20H17N3O3S — CID 7217069

IUPAC1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)c2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C20H17N3O3S/c1-23-19(26)16(18(25)22-15-10-6-3-7-11-15)12-21-20(23)27-13-17(24)14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,22,25)
InChIKeyKPHFELXFVSWDII-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.01
Rot. Bonds6

About 1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide

1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide (PubChem CID 7217069) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide
PubChem CID7217069
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)c2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C20H17N3O3S/c1-23-19(26)16(18(25)22-15-10-6-3-7-11-15)12-21-20(23)27-13-17(24)14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,22,25)
InChIKeyKPHFELXFVSWDII-UHFFFAOYSA-N
XLogP3.01
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide (CID 7217069) is 1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide is Cn1c(SCC(=O)c2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O.
What is the InChIKey of 1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide?
The InChIKey is KPHFELXFVSWDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-23-19(26)16(18(25)22-15-10-6-3-7-11-15)12-21-20(23)27-13-17(24)14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,22,25).
What are the key properties of 1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide?
1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxo-2-phenacylsulfanyl-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 7217069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).