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

C10H7ClFN3OS — CID 66079276

IUPAC2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(Cl)c(F)cc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C10H7ClFN3OS/c11-5-3-7(13)8(4-6(5)12)17-10-14-2-1-9(16)15-10/h1-4H,13H2,(H,14,15,16)
InChIKeyCEHNTZLUUHOSRR-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.30
Rot. Bonds2

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

2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 66079276) has the molecular formula C10H7ClFN3OS and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID66079276
Molecular FormulaC10H7ClFN3OS
Molecular Weight271.70 g/mol
Exact Mass271.00
IUPAC Name2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(Cl)c(F)cc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C10H7ClFN3OS/c11-5-3-7(13)8(4-6(5)12)17-10-14-2-1-9(16)15-10/h1-4H,13H2,(H,14,15,16)
InChIKeyCEHNTZLUUHOSRR-UHFFFAOYSA-N
XLogP2.30
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one (CID 66079276) is 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one is Nc1cc(Cl)c(F)cc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is CEHNTZLUUHOSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3OS/c11-5-3-7(13)8(4-6(5)12)17-10-14-2-1-9(16)15-10/h1-4H,13H2,(H,14,15,16).
What are the key properties of 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one?
2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 271.70 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 66079276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).