2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one

C13H14ClN3OS — CID 55015255

IUPAC2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC(N)C(Sc1nccc(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3OS/c1-8(15)12(9-2-4-10(14)5-3-9)19-13-16-7-6-11(18)17-13/h2-8,12H,15H2,1H3,(H,16,17,18)
InChIKeyWZBOAVIOAFBFOZ-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.60
Rot. Bonds4

About 2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one

2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 55015255) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID55015255
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC(N)C(Sc1nccc(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3OS/c1-8(15)12(9-2-4-10(14)5-3-9)19-13-16-7-6-11(18)17-13/h2-8,12H,15H2,1H3,(H,16,17,18)
InChIKeyWZBOAVIOAFBFOZ-UHFFFAOYSA-N
XLogP2.60
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one (CID 55015255) is 2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one is CC(N)C(Sc1nccc(=O)[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is WZBOAVIOAFBFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-8(15)12(9-2-4-10(14)5-3-9)19-13-16-7-6-11(18)17-13/h2-8,12H,15H2,1H3,(H,16,17,18).
What are the key properties of 2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 295.80 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 55015255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).