N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide

C13H13FN4O3S — CID 135541113

IUPACN-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESNc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C13H13FN4O3S/c14-8-4-2-1-3-7(8)11(20)16-9-10(15)17-13(18-12(9)21)22-6-5-19/h1-4,19H,5-6H2,(H,16,20)(H3,15,17,18,21)
InChIKeyOJGPADVCWOGJQN-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.83
Rot. Bonds5

About N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide

N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135541113) has the molecular formula C13H13FN4O3S and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID135541113
Molecular FormulaC13H13FN4O3S
Molecular Weight324.34 g/mol
Exact Mass324.07
IUPAC NameN-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESNc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C13H13FN4O3S/c14-8-4-2-1-3-7(8)11(20)16-9-10(15)17-13(18-12(9)21)22-6-5-19/h1-4,19H,5-6H2,(H,16,20)(H3,15,17,18,21)
InChIKeyOJGPADVCWOGJQN-UHFFFAOYSA-N
XLogP0.83
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135541113) is N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is Nc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccccc1F.
What is the InChIKey of N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is OJGPADVCWOGJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3S/c14-8-4-2-1-3-7(8)11(20)16-9-10(15)17-13(18-12(9)21)22-6-5-19/h1-4,19H,5-6H2,(H,16,20)(H3,15,17,18,21).
What are the key properties of N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 324.34 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135541113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).