N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C13H13FN4O2S — CID 135956095

IUPACN-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2cc(F)ccc2N)n1
InChIInChI=1S/C13H13FN4O2S/c1-7-4-11(19)18-13(16-7)21-6-12(20)17-10-5-8(14)2-3-9(10)15/h2-5H,6,15H2,1H3,(H,17,20)(H,16,18,19)
InChIKeyBIQUTUWUKIIZSD-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.53
Rot. Bonds4

About N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135956095) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135956095
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC NameN-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2cc(F)ccc2N)n1
InChIInChI=1S/C13H13FN4O2S/c1-7-4-11(19)18-13(16-7)21-6-12(20)17-10-5-8(14)2-3-9(10)15/h2-5H,6,15H2,1H3,(H,17,20)(H,16,18,19)
InChIKeyBIQUTUWUKIIZSD-UHFFFAOYSA-N
XLogP1.53
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135956095) is N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(F)ccc2N)n1.
What is the InChIKey of N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is BIQUTUWUKIIZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c1-7-4-11(19)18-13(16-7)21-6-12(20)17-10-5-8(14)2-3-9(10)15/h2-5H,6,15H2,1H3,(H,17,20)(H,16,18,19).
What are the key properties of N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 308.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135956095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).