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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Related Compounds

2-(4-Hydroxy-pyrimidin-2-ylsulfanyl)-N-naphthalen-1-yl-acetamide
CID 860083
2-(4-Methoxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-naphthalen-1-yl-propionamide
CID 6501406
2-(4-Methoxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-naphthalen-2-yl-propionamide
CID 6501425
2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]-N-(naphthalen-1-yl)acetamide
CID 135479063
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 135519911
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 1307031
2-{[6-amino-1-(3-methylphenyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]thio}-N-cyclohexylacetamide
CID 2171845
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]thio}-N-(2-cyanophenyl)butanamide
CID 3243454
{[3-(3,4-Dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 3603377
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135401397
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1521459
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 753421

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).