6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane

C16H22Cl2N4O4S — CID 142902967

IUPAC6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane
SMILESCC.COCCNS(=O)Nc1ncnc(Cl)c1Oc1cc(OC)ccc1Cl
InChIInChI=1S/C14H16Cl2N4O4S.C2H6/c1-22-6-5-19-25(21)20-14-12(13(16)17-8-18-14)24-11-7-9(23-2)3-4-10(11)15;1-2/h3-4,7-8,19H,5-6H2,1-2H3,(H,17,18,20);1-2H3
InChIKeyRDOCPJVMBSJYIO-UHFFFAOYSA-N
MW437.35 g/mol
LogP3.84
Rot. Bonds9

About 6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane

6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane (PubChem CID 142902967) has the molecular formula C16H22Cl2N4O4S and a molecular weight of 437.35 g/mol. Its IUPAC name is 6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane.

Molecular Properties

Compound Name6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane
PubChem CID142902967
Molecular FormulaC16H22Cl2N4O4S
Molecular Weight437.35 g/mol
Exact Mass436.07
IUPAC Name6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane
SMILESCC.COCCNS(=O)Nc1ncnc(Cl)c1Oc1cc(OC)ccc1Cl
InChIInChI=1S/C14H16Cl2N4O4S.C2H6/c1-22-6-5-19-25(21)20-14-12(13(16)17-8-18-14)24-11-7-9(23-2)3-4-10(11)15;1-2/h3-4,7-8,19H,5-6H2,1-2H3,(H,17,18,20);1-2H3
InChIKeyRDOCPJVMBSJYIO-UHFFFAOYSA-N
XLogP3.84
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane?
The IUPAC name of 6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane (CID 142902967) is 6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane.
What is the SMILES notation for 6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane?
The canonical SMILES for 6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane is CC.COCCNS(=O)Nc1ncnc(Cl)c1Oc1cc(OC)ccc1Cl.
What is the InChIKey of 6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane?
The InChIKey is RDOCPJVMBSJYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4O4S.C2H6/c1-22-6-5-19-25(21)20-14-12(13(16)17-8-18-14)24-11-7-9(23-2)3-4-10(11)15;1-2/h3-4,7-8,19H,5-6H2,1-2H3,(H,17,18,20);1-2H3.
What are the key properties of 6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane?
6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane has a molecular weight of 437.35 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-chloro-5-methoxyphenoxy)-N-(2-methoxyethylsulfinamoyl)pyrimidin-4-amine;ethane is sourced from PubChem (CID 142902967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).