5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine

C21H23N3O3S — CID 2746085

IUPAC5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(OCc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)cc1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)15-9-11-16(12-10-15)27-14-19-23-13-18(20(22)24-19)28(25,26)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3,(H2,22,23,24)
InChIKeyGLKHIJDYKJRWSJ-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.77
Rot. Bonds5

About 5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine

5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine (PubChem CID 2746085) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine
PubChem CID2746085
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(OCc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)cc1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)15-9-11-16(12-10-15)27-14-19-23-13-18(20(22)24-19)28(25,26)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3,(H2,22,23,24)
InChIKeyGLKHIJDYKJRWSJ-UHFFFAOYSA-N
XLogP3.77
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine?
The IUPAC name of 5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine (CID 2746085) is 5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine is CC(C)(C)c1ccc(OCc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)cc1.
What is the InChIKey of 5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine?
The InChIKey is GLKHIJDYKJRWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-21(2,3)15-9-11-16(12-10-15)27-14-19-23-13-18(20(22)24-19)28(25,26)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine?
5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine has a molecular weight of 397.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-amine is sourced from PubChem (CID 2746085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).