2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine

C19H25N5O3S — CID 66750516

IUPAC2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)CCNc1cc(N2C3CCC2COC3)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C19H25N5O3S/c1-28(25,26)9-8-21-17-10-18(24-15-6-7-16(24)12-27-11-15)23-19(22-17)13-2-4-14(20)5-3-13/h2-5,10,15-16H,6-9,11-12,20H2,1H3,(H,21,22,23)
InChIKeyNGDQYJVFOAGFBX-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.55
Rot. Bonds6

About 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine

2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine (PubChem CID 66750516) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine
PubChem CID66750516
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)CCNc1cc(N2C3CCC2COC3)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C19H25N5O3S/c1-28(25,26)9-8-21-17-10-18(24-15-6-7-16(24)12-27-11-15)23-19(22-17)13-2-4-14(20)5-3-13/h2-5,10,15-16H,6-9,11-12,20H2,1H3,(H,21,22,23)
InChIKeyNGDQYJVFOAGFBX-UHFFFAOYSA-N
XLogP1.55
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine?
The IUPAC name of 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine (CID 66750516) is 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine is CS(=O)(=O)CCNc1cc(N2C3CCC2COC3)nc(-c2ccc(N)cc2)n1.
What is the InChIKey of 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine?
The InChIKey is NGDQYJVFOAGFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-28(25,26)9-8-21-17-10-18(24-15-6-7-16(24)12-27-11-15)23-19(22-17)13-2-4-14(20)5-3-13/h2-5,10,15-16H,6-9,11-12,20H2,1H3,(H,21,22,23).
What are the key properties of 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine?
2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine has a molecular weight of 403.51 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine is sourced from PubChem (CID 66750516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).