5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane

C23H39N3O4S — CID 143114358

IUPAC5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane
SMILESCC.CC.CCNc1nc(S(C)(=O)=O)ncc1Cc1cc(OC)c(OC)cc1C(C)C
InChIInChI=1S/C19H27N3O4S.2C2H6/c1-7-20-18-14(11-21-19(22-18)27(6,23)24)8-13-9-16(25-4)17(26-5)10-15(13)12(2)3;2*1-2/h9-12H,7-8H2,1-6H3,(H,20,21,22);2*1-2H3
InChIKeyKXRZYXXBIBQCDY-UHFFFAOYSA-N
MW453.65 g/mol
LogP5.10
Rot. Bonds8

About 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane

5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane (PubChem CID 143114358) has the molecular formula C23H39N3O4S and a molecular weight of 453.65 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane.

Molecular Properties

Compound Name5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane
PubChem CID143114358
Molecular FormulaC23H39N3O4S
Molecular Weight453.65 g/mol
Exact Mass453.27
IUPAC Name5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane
SMILESCC.CC.CCNc1nc(S(C)(=O)=O)ncc1Cc1cc(OC)c(OC)cc1C(C)C
InChIInChI=1S/C19H27N3O4S.2C2H6/c1-7-20-18-14(11-21-19(22-18)27(6,23)24)8-13-9-16(25-4)17(26-5)10-15(13)12(2)3;2*1-2/h9-12H,7-8H2,1-6H3,(H,20,21,22);2*1-2H3
InChIKeyKXRZYXXBIBQCDY-UHFFFAOYSA-N
XLogP5.10
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane?
The IUPAC name of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane (CID 143114358) is 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane.
What is the SMILES notation for 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane?
The canonical SMILES for 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane is CC.CC.CCNc1nc(S(C)(=O)=O)ncc1Cc1cc(OC)c(OC)cc1C(C)C.
What is the InChIKey of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane?
The InChIKey is KXRZYXXBIBQCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S.2C2H6/c1-7-20-18-14(11-21-19(22-18)27(6,23)24)8-13-9-16(25-4)17(26-5)10-15(13)12(2)3;2*1-2/h9-12H,7-8H2,1-6H3,(H,20,21,22);2*1-2H3.
What are the key properties of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane?
5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane has a molecular weight of 453.65 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-N-ethyl-2-methylsulfonylpyrimidin-4-amine;ethane is sourced from PubChem (CID 143114358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).