2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide

C20H19FN4O2S — CID 2986053

IUPAC2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C20H19FN4O2S/c1-12-4-3-5-16(13(12)2)25-17(22)10-18(26)24-20(25)28-11-19(27)23-15-8-6-14(21)7-9-15/h3-10H,11,22H2,1-2H3,(H,23,27)
InChIKeyVRGMTEPJACAOEQ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.30
Rot. Bonds5

About 2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide

2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 2986053) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID2986053
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C20H19FN4O2S/c1-12-4-3-5-16(13(12)2)25-17(22)10-18(26)24-20(25)28-11-19(27)23-15-8-6-14(21)7-9-15/h3-10H,11,22H2,1-2H3,(H,23,27)
InChIKeyVRGMTEPJACAOEQ-UHFFFAOYSA-N
XLogP3.30
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 2986053) is 2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of 2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is VRGMTEPJACAOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-12-4-3-5-16(13(12)2)25-17(22)10-18(26)24-20(25)28-11-19(27)23-15-8-6-14(21)7-9-15/h3-10H,11,22H2,1-2H3,(H,23,27).
What are the key properties of 2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 398.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-1-(2,3-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2986053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).