5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine

C14H16ClN3O2S — CID 546665

IUPAC5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine
SMILESCC(C)(C)S(=O)(=O)c1cnc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C14H16ClN3O2S/c1-14(2,3)21(19,20)11-8-17-13(18-12(11)16)9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H2,16,17,18)
InChIKeyJZASMZMEDRKHGU-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.95
Rot. Bonds2

About 5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine

5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine (PubChem CID 546665) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine
PubChem CID546665
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine
SMILESCC(C)(C)S(=O)(=O)c1cnc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C14H16ClN3O2S/c1-14(2,3)21(19,20)11-8-17-13(18-12(11)16)9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H2,16,17,18)
InChIKeyJZASMZMEDRKHGU-UHFFFAOYSA-N
XLogP2.95
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.95
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-(4-chlorophenyl)pyrimidin-4-amine?
The IUPAC name of 5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine (CID 546665) is 5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine?
The canonical SMILES for 5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine is CC(C)(C)S(=O)(=O)c1cnc(-c2ccc(Cl)cc2)nc1N.
What is the InChIKey of 5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine?
The InChIKey is JZASMZMEDRKHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-14(2,3)21(19,20)11-8-17-13(18-12(11)16)9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H2,16,17,18).
What are the key properties of 5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine?
5-tert-butylsulfonyl-2-(4-chlorophenyl)pyrimidin-4-amine has a molecular weight of 325.82 g/mol, XLogP of 2.95, 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-(4-chlorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 546665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).