1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone

C13H13ClN4O2S — CID 655884

IUPAC1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C13H13ClN4O2S/c1-20-10-3-2-7(14)4-8(10)9(19)6-21-13-17-11(15)5-12(16)18-13/h2-5H,6H2,1H3,(H4,15,16,17,18)
InChIKeyRGGRTIAUGLTXOS-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.28
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone

1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone (PubChem CID 655884) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
PubChem CID655884
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C13H13ClN4O2S/c1-20-10-3-2-7(14)4-8(10)9(19)6-21-13-17-11(15)5-12(16)18-13/h2-5H,6H2,1H3,(H4,15,16,17,18)
InChIKeyRGGRTIAUGLTXOS-UHFFFAOYSA-N
XLogP2.28
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone (CID 655884) is 1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone is COc1ccc(Cl)cc1C(=O)CSc1nc(N)cc(N)n1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
The InChIKey is RGGRTIAUGLTXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-20-10-3-2-7(14)4-8(10)9(19)6-21-13-17-11(15)5-12(16)18-13/h2-5H,6H2,1H3,(H4,15,16,17,18).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone has a molecular weight of 324.79 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 655884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).