2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine

C18H25N3O3S — CID 2746096

IUPAC2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine
SMILESCC(C)S(=O)(=O)c1cnc(COc2ccc(C(C)(C)C)cc2)nc1N
InChIInChI=1S/C18H25N3O3S/c1-12(2)25(22,23)15-10-20-16(21-17(15)19)11-24-14-8-6-13(7-9-14)18(3,4)5/h6-10,12H,11H2,1-5H3,(H2,19,20,21)
InChIKeyQWIMRDWEXOPGQI-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.12
Rot. Bonds5

About 2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine

2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine (PubChem CID 2746096) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine
PubChem CID2746096
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine
SMILESCC(C)S(=O)(=O)c1cnc(COc2ccc(C(C)(C)C)cc2)nc1N
InChIInChI=1S/C18H25N3O3S/c1-12(2)25(22,23)15-10-20-16(21-17(15)19)11-24-14-8-6-13(7-9-14)18(3,4)5/h6-10,12H,11H2,1-5H3,(H2,19,20,21)
InChIKeyQWIMRDWEXOPGQI-UHFFFAOYSA-N
XLogP3.12
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine (CID 2746096) is 2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine is CC(C)S(=O)(=O)c1cnc(COc2ccc(C(C)(C)C)cc2)nc1N.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine?
The InChIKey is QWIMRDWEXOPGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-12(2)25(22,23)15-10-20-16(21-17(15)19)11-24-14-8-6-13(7-9-14)18(3,4)5/h6-10,12H,11H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine?
2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine has a molecular weight of 363.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-5-propan-2-ylsulfonylpyrimidin-4-amine is sourced from PubChem (CID 2746096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).