N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine

C21H28N4O — CID 70214664

IUPACN,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine
SMILESCCN(CC)c1cc(N2C3CCC2COC3)nc(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H28N4O/c1-4-24(5-2)19-12-20(25-17-10-11-18(25)14-26-13-17)23-21(22-19)16-8-6-15(3)7-9-16/h6-9,12,17-18H,4-5,10-11,13-14H2,1-3H3
InChIKeyYGKHALCIBAKRDD-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.67
Rot. Bonds5

About N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine

N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine (PubChem CID 70214664) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine
PubChem CID70214664
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine
SMILESCCN(CC)c1cc(N2C3CCC2COC3)nc(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H28N4O/c1-4-24(5-2)19-12-20(25-17-10-11-18(25)14-26-13-17)23-21(22-19)16-8-6-15(3)7-9-16/h6-9,12,17-18H,4-5,10-11,13-14H2,1-3H3
InChIKeyYGKHALCIBAKRDD-UHFFFAOYSA-N
XLogP3.67
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine?
The IUPAC name of N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine (CID 70214664) is N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine.
What is the SMILES notation for N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine?
The canonical SMILES for N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine is CCN(CC)c1cc(N2C3CCC2COC3)nc(-c2ccc(C)cc2)n1.
What is the InChIKey of N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine?
The InChIKey is YGKHALCIBAKRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-24(5-2)19-12-20(25-17-10-11-18(25)14-26-13-17)23-21(22-19)16-8-6-15(3)7-9-16/h6-9,12,17-18H,4-5,10-11,13-14H2,1-3H3.
What are the key properties of N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine?
N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine has a molecular weight of 352.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(4-methylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine is sourced from PubChem (CID 70214664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).