N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine

C20H18ClN5O — CID 123456426

IUPACN-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine
SMILESClc1cccc(-c2cc(NC3=NC#CC4(CN5CCC4CC5)O3)ncn2)c1
InChIInChI=1S/C20H18ClN5O/c21-16-3-1-2-14(10-16)17-11-18(24-13-23-17)25-19-22-7-6-20(27-19)12-26-8-4-15(20)5-9-26/h1-3,10-11,13,15H,4-5,8-9,12H2,(H,22,23,24,25)
InChIKeyLFYCKUNYRHOGBP-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.02
Rot. Bonds2

About N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine

N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine (PubChem CID 123456426) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine.

Molecular Properties

Compound NameN-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine
PubChem CID123456426
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC NameN-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine
SMILESClc1cccc(-c2cc(NC3=NC#CC4(CN5CCC4CC5)O3)ncn2)c1
InChIInChI=1S/C20H18ClN5O/c21-16-3-1-2-14(10-16)17-11-18(24-13-23-17)25-19-22-7-6-20(27-19)12-26-8-4-15(20)5-9-26/h1-3,10-11,13,15H,4-5,8-9,12H2,(H,22,23,24,25)
InChIKeyLFYCKUNYRHOGBP-UHFFFAOYSA-N
XLogP3.02
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine?
The IUPAC name of N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine (CID 123456426) is N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine.
What is the SMILES notation for N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine?
The canonical SMILES for N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine is Clc1cccc(-c2cc(NC3=NC#CC4(CN5CCC4CC5)O3)ncn2)c1.
What is the InChIKey of N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine?
The InChIKey is LFYCKUNYRHOGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c21-16-3-1-2-14(10-16)17-11-18(24-13-23-17)25-19-22-7-6-20(27-19)12-26-8-4-15(20)5-9-26/h1-3,10-11,13,15H,4-5,8-9,12H2,(H,22,23,24,25).
What are the key properties of N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine?
N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine has a molecular weight of 379.85 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-chlorophenyl)pyrimidin-4-yl]spiro[1-azabicyclo[2.2.2]octane-3,6'-1-oxa-3-azacyclohex-2-en-4-yne]-2'-amine is sourced from PubChem (CID 123456426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).