4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one

C13H14ClN3O2S — CID 135547394

IUPAC4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCCCOc2ccccc2Cl)n1
InChIInChI=1S/C13H14ClN3O2S/c14-9-4-1-2-5-10(9)19-6-3-7-20-13-16-11(15)8-12(18)17-13/h1-2,4-5,8H,3,6-7H2,(H3,15,16,17,18)
InChIKeyJOZWOGVWHLIVNE-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.57
Rot. Bonds6

About 4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135547394) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135547394
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCCCOc2ccccc2Cl)n1
InChIInChI=1S/C13H14ClN3O2S/c14-9-4-1-2-5-10(9)19-6-3-7-20-13-16-11(15)8-12(18)17-13/h1-2,4-5,8H,3,6-7H2,(H3,15,16,17,18)
InChIKeyJOZWOGVWHLIVNE-UHFFFAOYSA-N
XLogP2.57
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547369
4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135547371
4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one
CID 136685962
4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547357
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 115979978
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
CID 135990090
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135547379
4-amino-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135772618
4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one
CID 136858475
4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135965777
2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797626

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one (CID 135547394) is 4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCCCOc2ccccc2Cl)n1.
What is the InChIKey of 4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is JOZWOGVWHLIVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-9-4-1-2-5-10(9)19-6-3-7-20-13-16-11(15)8-12(18)17-13/h1-2,4-5,8H,3,6-7H2,(H3,15,16,17,18).
What are the key properties of 4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 311.79 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135547394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).