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

C13H14ClN3OS — CID 55022675

IUPAC2-[2-amino-1-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC(N)C(Sc1nccc(=O)[nH]1)c1ccccc1Cl
InChIInChI=1S/C13H14ClN3OS/c1-8(15)12(9-4-2-3-5-10(9)14)19-13-16-7-6-11(18)17-13/h2-8,12H,15H2,1H3,(H,16,17,18)
InChIKeyLFEUFOKHHCMELJ-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.60
Rot. Bonds4

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

2-[2-amino-1-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 55022675) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-amino-1-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID55022675
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-[2-amino-1-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC(N)C(Sc1nccc(=O)[nH]1)c1ccccc1Cl
InChIInChI=1S/C13H14ClN3OS/c1-8(15)12(9-4-2-3-5-10(9)14)19-13-16-7-6-11(18)17-13/h2-8,12H,15H2,1H3,(H,16,17,18)
InChIKeyLFEUFOKHHCMELJ-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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Related Compounds

2-[2-amino-1-(4-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one
CID 55015255
2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 28982147
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 9144280
1-(2-chlorophenyl)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 63537236
2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 112678587
2-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 64611355
2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 63728381
2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 114057142
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
CID 60915039
2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 103960747
2-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one
CID 64610329
N-(3-chloro-4-methylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 20999450

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one (CID 55022675) is 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one is CC(N)C(Sc1nccc(=O)[nH]1)c1ccccc1Cl.
What is the InChIKey of 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is LFEUFOKHHCMELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-8(15)12(9-4-2-3-5-10(9)14)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-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-amino-1-(2-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-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 55022675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).