2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine

C21H23N3O4S — CID 11582363

IUPAC2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(-c3cccc(S(C)(=O)=O)c3)nc(OC)n2)cc1
InChIInChI=1S/C21H23N3O4S/c1-27-17-9-7-15(8-10-17)11-12-22-20-14-19(23-21(24-20)28-2)16-5-4-6-18(13-16)29(3,25)26/h4-10,13-14H,11-12H2,1-3H3,(H,22,23,24)
InChIKeyIGZMGPZHXBYBIX-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.22
Rot. Bonds8

About 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine

2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine (PubChem CID 11582363) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine
PubChem CID11582363
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(-c3cccc(S(C)(=O)=O)c3)nc(OC)n2)cc1
InChIInChI=1S/C21H23N3O4S/c1-27-17-9-7-15(8-10-17)11-12-22-20-14-19(23-21(24-20)28-2)16-5-4-6-18(13-16)29(3,25)26/h4-10,13-14H,11-12H2,1-3H3,(H,22,23,24)
InChIKeyIGZMGPZHXBYBIX-UHFFFAOYSA-N
XLogP3.22
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine (CID 11582363) is 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine is COc1ccc(CCNc2cc(-c3cccc(S(C)(=O)=O)c3)nc(OC)n2)cc1.
What is the InChIKey of 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine?
The InChIKey is IGZMGPZHXBYBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-27-17-9-7-15(8-10-17)11-12-22-20-14-19(23-21(24-20)28-2)16-5-4-6-18(13-16)29(3,25)26/h4-10,13-14H,11-12H2,1-3H3,(H,22,23,24).
What are the key properties of 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine?
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine has a molecular weight of 413.50 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylsulfonylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 11582363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).