[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone

C20H23ClN4O2 — CID 52943921

IUPAC[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H23ClN4O2/c21-17-4-2-16(3-5-17)14-24-10-6-20(7-11-24)15-25(12-13-27-20)19(26)18-22-8-1-9-23-18/h1-5,8-9H,6-7,10-15H2
InChIKeyHZQKLJHETYZKDH-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.64
Rot. Bonds3

About [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone

[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone (PubChem CID 52943921) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone
PubChem CID52943921
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H23ClN4O2/c21-17-4-2-16(3-5-17)14-24-10-6-20(7-11-24)15-25(12-13-27-20)19(26)18-22-8-1-9-23-18/h1-5,8-9H,6-7,10-15H2
InChIKeyHZQKLJHETYZKDH-UHFFFAOYSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone (CID 52943921) is [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone?
The InChIKey is HZQKLJHETYZKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c21-17-4-2-16(3-5-17)14-24-10-6-20(7-11-24)15-25(12-13-27-20)19(26)18-22-8-1-9-23-18/h1-5,8-9H,6-7,10-15H2.
What are the key properties of [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone?
[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone has a molecular weight of 386.88 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 52943921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).