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

C16H17ClFN3OS — CID 142021003

IUPAC5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NC2CCCCC2)ncc1Sc1ccc(F)cc1Cl
InChIInChI=1S/C16H17ClFN3OS/c17-12-8-10(18)6-7-13(12)23-14-9-19-16(21-15(14)22)20-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,19,20,21,22)
InChIKeyAHZGWAOICARZLU-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.46
Rot. Bonds4

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

5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one (PubChem CID 142021003) has the molecular formula C16H17ClFN3OS and a molecular weight of 353.85 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one
PubChem CID142021003
Molecular FormulaC16H17ClFN3OS
Molecular Weight353.85 g/mol
Exact Mass353.08
IUPAC Name5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NC2CCCCC2)ncc1Sc1ccc(F)cc1Cl
InChIInChI=1S/C16H17ClFN3OS/c17-12-8-10(18)6-7-13(12)23-14-9-19-16(21-15(14)22)20-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,19,20,21,22)
InChIKeyAHZGWAOICARZLU-UHFFFAOYSA-N
XLogP4.46
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one (CID 142021003) is 5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one is O=c1[nH]c(NC2CCCCC2)ncc1Sc1ccc(F)cc1Cl.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one?
The InChIKey is AHZGWAOICARZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3OS/c17-12-8-10(18)6-7-13(12)23-14-9-19-16(21-15(14)22)20-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,19,20,21,22).
What are the key properties of 5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one?
5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one has a molecular weight of 353.85 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)sulfanyl-2-(cyclohexylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 142021003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).