2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide

C13H11FN4O3S — CID 16763565

IUPAC2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)ncc1F
InChIInChI=1S/C13H11FN4O3S/c14-8-4-16-13(18-12(8)15)22-5-11(19)17-7-1-2-9-10(3-7)21-6-20-9/h1-4H,5-6H2,(H,17,19)(H2,15,16,18)
InChIKeyLVVFRQNLCWQJFE-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.66
Rot. Bonds4

About 2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide

2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 16763565) has the molecular formula C13H11FN4O3S and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID16763565
Molecular FormulaC13H11FN4O3S
Molecular Weight322.32 g/mol
Exact Mass322.05
IUPAC Name2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)ncc1F
InChIInChI=1S/C13H11FN4O3S/c14-8-4-16-13(18-12(8)15)22-5-11(19)17-7-1-2-9-10(3-7)21-6-20-9/h1-4H,5-6H2,(H,17,19)(H2,15,16,18)
InChIKeyLVVFRQNLCWQJFE-UHFFFAOYSA-N
XLogP1.66
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide (CID 16763565) is 2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide is Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)ncc1F.
What is the InChIKey of 2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is LVVFRQNLCWQJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O3S/c14-8-4-16-13(18-12(8)15)22-5-11(19)17-7-1-2-9-10(3-7)21-6-20-9/h1-4H,5-6H2,(H,17,19)(H2,15,16,18).
What are the key properties of 2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide?
2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 322.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-fluoropyrimidin-2-yl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 16763565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).