4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C11H9Cl2N3OS — CID 135406307

IUPAC4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C11H9Cl2N3OS/c12-7-2-1-6(8(13)3-7)5-18-11-15-9(14)4-10(17)16-11/h1-4H,5H2,(H3,14,15,16,17)
InChIKeyAEOOHSADGKNJGL-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.95
Rot. Bonds3

About 4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135406307) has the molecular formula C11H9Cl2N3OS and a molecular weight of 302.19 g/mol. Its IUPAC name is 4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135406307
Molecular FormulaC11H9Cl2N3OS
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C11H9Cl2N3OS/c12-7-2-1-6(8(13)3-7)5-18-11-15-9(14)4-10(17)16-11/h1-4H,5H2,(H3,14,15,16,17)
InChIKeyAEOOHSADGKNJGL-UHFFFAOYSA-N
XLogP2.95
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
2-[(2-Chlorobenzyl)thio]pyrimidin-4-ol
CID 241166
4-Amino-2-(3-chlorophenylmethylthio)-6-hydroxypyrimidine
CID 135427712
3-((2,4-dichlorobenzyl)thio)-6-methyl-1,2,4-triazin-5(4H)-one
CID 135444804
2-[(2-Chlorobenzyl)thio]-6-propylpyrimidin-4-ol
CID 135412241
2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135536801
6-Amino-2-[(2-chlorobenzyl)sulfanyl]pyrimidin-4-ol
CID 135440578
4-[(4-chlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402756
2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135402783

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135406307) is 4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is AEOOHSADGKNJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3OS/c12-7-2-1-6(8(13)3-7)5-18-11-15-9(14)4-10(17)16-11/h1-4H,5H2,(H3,14,15,16,17).
What are the key properties of 4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 302.19 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2,4-dichlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135406307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).