6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one

C14H15Cl2N3OS — CID 24823752

IUPAC6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one
SMILESCCCSc1nc(N)cc(=O)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2N3OS/c1-2-5-21-14-18-12(17)7-13(20)19(14)8-9-3-4-10(15)6-11(9)16/h3-4,6-7H,2,5,8,17H2,1H3
InChIKeyLGYSJBLMZKZYRU-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.68
Rot. Bonds5

About 6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one

6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one (PubChem CID 24823752) has the molecular formula C14H15Cl2N3OS and a molecular weight of 344.27 g/mol. Its IUPAC name is 6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one
PubChem CID24823752
Molecular FormulaC14H15Cl2N3OS
Molecular Weight344.27 g/mol
Exact Mass343.03
IUPAC Name6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one
SMILESCCCSc1nc(N)cc(=O)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2N3OS/c1-2-5-21-14-18-12(17)7-13(20)19(14)8-9-3-4-10(15)6-11(9)16/h3-4,6-7H,2,5,8,17H2,1H3
InChIKeyLGYSJBLMZKZYRU-UHFFFAOYSA-N
XLogP3.68
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one?
The IUPAC name of 6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one (CID 24823752) is 6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one.
What is the SMILES notation for 6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one?
The canonical SMILES for 6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one is CCCSc1nc(N)cc(=O)n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one?
The InChIKey is LGYSJBLMZKZYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3OS/c1-2-5-21-14-18-12(17)7-13(20)19(14)8-9-3-4-10(15)6-11(9)16/h3-4,6-7H,2,5,8,17H2,1H3.
What are the key properties of 6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one?
6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one has a molecular weight of 344.27 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2,4-dichlorophenyl)methyl]-2-propylsulfanylpyrimidin-4-one is sourced from PubChem (CID 24823752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).