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

C12H9Cl2N3O2S — CID 135486516

IUPAC4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H9Cl2N3O2S/c13-6-1-2-7(8(14)3-6)9(18)5-20-12-16-10(15)4-11(19)17-12/h1-4H,5H2,(H3,15,16,17,19)
InChIKeyANRLPGLFIQPEGG-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.63
Rot. Bonds4

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

4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135486516) has the molecular formula C12H9Cl2N3O2S and a molecular weight of 330.20 g/mol. Its IUPAC name is 4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135486516
Molecular FormulaC12H9Cl2N3O2S
Molecular Weight330.20 g/mol
Exact Mass328.98
IUPAC Name4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H9Cl2N3O2S/c13-6-1-2-7(8(14)3-6)9(18)5-20-12-16-10(15)4-11(19)17-12/h1-4H,5H2,(H3,15,16,17,19)
InChIKeyANRLPGLFIQPEGG-UHFFFAOYSA-N
XLogP2.63
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135486516) is 4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ANRLPGLFIQPEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2S/c13-6-1-2-7(8(14)3-6)9(18)5-20-12-16-10(15)4-11(19)17-12/h1-4H,5H2,(H3,15,16,17,19).
What are the key properties of 4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 330.20 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135486516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).