5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine

C15H19N3O2S — CID 603738

IUPAC5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine
SMILESCc1cccc(-c2ncc(S(=O)(=O)C(C)(C)C)c(N)n2)c1
InChIInChI=1S/C15H19N3O2S/c1-10-6-5-7-11(8-10)14-17-9-12(13(16)18-14)21(19,20)15(2,3)4/h5-9H,1-4H3,(H2,16,17,18)
InChIKeyXLNPSXWMJVBIAX-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.61
Rot. Bonds2

About 5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine

5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine (PubChem CID 603738) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine
PubChem CID603738
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine
SMILESCc1cccc(-c2ncc(S(=O)(=O)C(C)(C)C)c(N)n2)c1
InChIInChI=1S/C15H19N3O2S/c1-10-6-5-7-11(8-10)14-17-9-12(13(16)18-14)21(19,20)15(2,3)4/h5-9H,1-4H3,(H2,16,17,18)
InChIKeyXLNPSXWMJVBIAX-UHFFFAOYSA-N
XLogP2.61
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine?
The IUPAC name of 5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine (CID 603738) is 5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine is Cc1cccc(-c2ncc(S(=O)(=O)C(C)(C)C)c(N)n2)c1.
What is the InChIKey of 5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine?
The InChIKey is XLNPSXWMJVBIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-6-5-7-11(8-10)14-17-9-12(13(16)18-14)21(19,20)15(2,3)4/h5-9H,1-4H3,(H2,16,17,18).
What are the key properties of 5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine?
5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine has a molecular weight of 305.40 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfonyl-2-(3-methylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 603738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).