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

C18H14ClFN4O2S — CID 17087921

IUPAC2-[6-amino-1-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESNc1cc(=O)nc(SCC(=O)Nc2ccc(F)cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H14ClFN4O2S/c19-11-2-1-3-14(8-11)24-15(21)9-16(25)23-18(24)27-10-17(26)22-13-6-4-12(20)5-7-13/h1-9H,10,21H2,(H,22,26)
InChIKeyISHXFIFDEBNJAG-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.34
Rot. Bonds5

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

2-[6-amino-1-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 17087921) has the molecular formula C18H14ClFN4O2S and a molecular weight of 404.85 g/mol. Its IUPAC name is 2-[6-amino-1-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-amino-1-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID17087921
Molecular FormulaC18H14ClFN4O2S
Molecular Weight404.85 g/mol
Exact Mass404.05
IUPAC Name2-[6-amino-1-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESNc1cc(=O)nc(SCC(=O)Nc2ccc(F)cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H14ClFN4O2S/c19-11-2-1-3-14(8-11)24-15(21)9-16(25)23-18(24)27-10-17(26)22-13-6-4-12(20)5-7-13/h1-9H,10,21H2,(H,22,26)
InChIKeyISHXFIFDEBNJAG-UHFFFAOYSA-N
XLogP3.34
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.34
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-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[6-amino-1-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 17087921) is 2-[6-amino-1-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[6-amino-1-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[6-amino-1-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is Nc1cc(=O)nc(SCC(=O)Nc2ccc(F)cc2)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[6-amino-1-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is ISHXFIFDEBNJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2S/c19-11-2-1-3-14(8-11)24-15(21)9-16(25)23-18(24)27-10-17(26)22-13-6-4-12(20)5-7-13/h1-9H,10,21H2,(H,22,26).
What are the key properties of 2-[6-amino-1-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[6-amino-1-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 404.85 g/mol, XLogP of 3.34, 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-(3-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 17087921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).