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

C21H27N5O2 — CID 66750639

IUPAC2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine
SMILESNc1ccc(-c2nc(NC3CCOCC3)cc(N3C4CCC3COC4)n2)cc1
InChIInChI=1S/C21H27N5O2/c22-15-3-1-14(2-4-15)21-24-19(23-16-7-9-27-10-8-16)11-20(25-21)26-17-5-6-18(26)13-28-12-17/h1-4,11,16-18H,5-10,12-13,22H2,(H,23,24,25)
InChIKeyWJNIYOBFNKKNJY-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.68
Rot. Bonds4

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

2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine (PubChem CID 66750639) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine
PubChem CID66750639
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine
SMILESNc1ccc(-c2nc(NC3CCOCC3)cc(N3C4CCC3COC4)n2)cc1
InChIInChI=1S/C21H27N5O2/c22-15-3-1-14(2-4-15)21-24-19(23-16-7-9-27-10-8-16)11-20(25-21)26-17-5-6-18(26)13-28-12-17/h1-4,11,16-18H,5-10,12-13,22H2,(H,23,24,25)
InChIKeyWJNIYOBFNKKNJY-UHFFFAOYSA-N
XLogP2.68
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine
CID 66750516
4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline
CID 68760923
N-cyclopropyl-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112879434
4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]aniline
CID 67022040
N-cycloheptyl-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880530
[4-[2-(4-aminophenyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-5-methylmorpholin-3-yl]methanol
CID 70215626
N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine
CID 70214664
N-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133381144
2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane
CID 158696860
6-N-(oxan-4-yl)pyridine-2,6-diamine
CID 80648181
6-N-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-2,6-diamine
CID 123542774
4-N-(oxan-4-yl)pyrimidine-2,4-diamine
CID 80790022

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine?
The IUPAC name of 2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine (CID 66750639) is 2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine is Nc1ccc(-c2nc(NC3CCOCC3)cc(N3C4CCC3COC4)n2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine?
The InChIKey is WJNIYOBFNKKNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c22-15-3-1-14(2-4-15)21-24-19(23-16-7-9-27-10-8-16)11-20(25-21)26-17-5-6-18(26)13-28-12-17/h1-4,11,16-18H,5-10,12-13,22H2,(H,23,24,25).
What are the key properties of 2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine?
2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine has a molecular weight of 381.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-N-(oxan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 66750639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).