8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane

C20H23ClN6O2 — CID 3230943

IUPAC8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C20H23ClN6O2/c1-2-16-22-18(26-9-7-20(8-10-26)28-11-12-29-20)17-19(23-16)27(25-24-17)13-14-5-3-4-6-15(14)21/h3-6H,2,7-13H2,1H3
InChIKeyNBPHSTDJNPRBLP-UHFFFAOYSA-N
MW414.90 g/mol
LogP2.83
Rot. Bonds4

About 8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 3230943) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID3230943
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C20H23ClN6O2/c1-2-16-22-18(26-9-7-20(8-10-26)28-11-12-29-20)17-19(23-16)27(25-24-17)13-14-5-3-4-6-15(14)21/h3-6H,2,7-13H2,1H3
InChIKeyNBPHSTDJNPRBLP-UHFFFAOYSA-N
XLogP2.83
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 3230943) is 8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane is CCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is NBPHSTDJNPRBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-2-16-22-18(26-9-7-20(8-10-26)28-11-12-29-20)17-19(23-16)27(25-24-17)13-14-5-3-4-6-15(14)21/h3-6H,2,7-13H2,1H3.
What are the key properties of 8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 414.90 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(2-chlorophenyl)methyl]-5-ethyltriazolo[4,5-d]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 3230943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).