8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane

C17H18ClN3O2 — CID 3594725

IUPAC8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESClc1ccc(-c2cnc(N3CCC4(CC3)OCCO4)nc2)cc1
InChIInChI=1S/C17H18ClN3O2/c18-15-3-1-13(2-4-15)14-11-19-16(20-12-14)21-7-5-17(6-8-21)22-9-10-23-17/h1-4,11-12H,5-10H2
InChIKeyLDNOZPRRDYMGQE-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.14
Rot. Bonds2

About 8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 3594725) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID3594725
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESClc1ccc(-c2cnc(N3CCC4(CC3)OCCO4)nc2)cc1
InChIInChI=1S/C17H18ClN3O2/c18-15-3-1-13(2-4-15)14-11-19-16(20-12-14)21-7-5-17(6-8-21)22-9-10-23-17/h1-4,11-12H,5-10H2
InChIKeyLDNOZPRRDYMGQE-UHFFFAOYSA-N
XLogP3.14
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 3594725) is 8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane is Clc1ccc(-c2cnc(N3CCC4(CC3)OCCO4)nc2)cc1.
What is the InChIKey of 8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is LDNOZPRRDYMGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-15-3-1-13(2-4-15)14-11-19-16(20-12-14)21-7-5-17(6-8-21)22-9-10-23-17/h1-4,11-12H,5-10H2.
What are the key properties of 8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 331.80 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 3594725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).