(3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C20H23N5O — CID 58081870

IUPAC(3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCc1cccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc2)c1
InChIInChI=1S/C20H23N5O/c1-14-3-2-4-15(9-14)16-10-21-18(22-11-16)24-19-23-12-20(26-19)13-25-7-5-17(20)6-8-25/h2-4,9-11,17H,5-8,12-13H2,1H3,(H,21,22,23,24)/t20-/m0/s1
InChIKeyIHFSAWMMWMGJNC-FQEVSTJZSA-N
MW349.44 g/mol
LogP2.71
Rot. Bonds2

About (3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

(3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 58081870) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID58081870
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCc1cccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc2)c1
InChIInChI=1S/C20H23N5O/c1-14-3-2-4-15(9-14)16-10-21-18(22-11-16)24-19-23-12-20(26-19)13-25-7-5-17(20)6-8-25/h2-4,9-11,17H,5-8,12-13H2,1H3,(H,21,22,23,24)/t20-/m0/s1
InChIKeyIHFSAWMMWMGJNC-FQEVSTJZSA-N
XLogP2.71
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 58081870) is (3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is Cc1cccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc2)c1.
What is the InChIKey of (3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is IHFSAWMMWMGJNC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-3-2-4-15(9-14)16-10-21-18(22-11-16)24-19-23-12-20(26-19)13-25-7-5-17(20)6-8-25/h2-4,9-11,17H,5-8,12-13H2,1H3,(H,21,22,23,24)/t20-/m0/s1.
What are the key properties of (3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
(3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 349.44 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-(3-methylphenyl)pyrimidin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 58081870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).