4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one

C10H8ClFN4OS — CID 136731401

IUPAC4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2cc(Cl)c(F)cc2N)n1
InChIInChI=1S/C10H8ClFN4OS/c11-4-1-7(6(13)2-5(4)12)18-10-15-8(14)3-9(17)16-10/h1-3H,13H2,(H3,14,15,16,17)
InChIKeyTWUAPUCBMICULP-UHFFFAOYSA-N
MW286.72 g/mol
LogP1.88
Rot. Bonds2

About 4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one

4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 136731401) has the molecular formula C10H8ClFN4OS and a molecular weight of 286.72 g/mol. Its IUPAC name is 4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID136731401
Molecular FormulaC10H8ClFN4OS
Molecular Weight286.72 g/mol
Exact Mass286.01
IUPAC Name4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2cc(Cl)c(F)cc2N)n1
InChIInChI=1S/C10H8ClFN4OS/c11-4-1-7(6(13)2-5(4)12)18-10-15-8(14)3-9(17)16-10/h1-3H,13H2,(H3,14,15,16,17)
InChIKeyTWUAPUCBMICULP-UHFFFAOYSA-N
XLogP1.88
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 51.88
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 4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one (CID 136731401) is 4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(Sc2cc(Cl)c(F)cc2N)n1.
What is the InChIKey of 4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is TWUAPUCBMICULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN4OS/c11-4-1-7(6(13)2-5(4)12)18-10-15-8(14)3-9(17)16-10/h1-3H,13H2,(H3,14,15,16,17).
What are the key properties of 4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 286.72 g/mol, XLogP of 1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136731401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).