2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide

C20H16FN3O3S — CID 7217075

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)c2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C20H16FN3O3S/c1-24-19(27)16(18(26)23-15-5-3-2-4-6-15)11-22-20(24)28-12-17(25)13-7-9-14(21)10-8-13/h2-11H,12H2,1H3,(H,23,26)
InChIKeyDXIAXJLVANYEOL-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.15
Rot. Bonds6

About 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide (PubChem CID 7217075) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
PubChem CID7217075
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)c2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C20H16FN3O3S/c1-24-19(27)16(18(26)23-15-5-3-2-4-6-15)11-22-20(24)28-12-17(25)13-7-9-14(21)10-8-13/h2-11H,12H2,1H3,(H,23,26)
InChIKeyDXIAXJLVANYEOL-UHFFFAOYSA-N
XLogP3.15
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide (CID 7217075) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide is Cn1c(SCC(=O)c2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The InChIKey is DXIAXJLVANYEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-24-19(27)16(18(26)23-15-5-3-2-4-6-15)11-22-20(24)28-12-17(25)13-7-9-14(21)10-8-13/h2-11H,12H2,1H3,(H,23,26).
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 7217075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).