1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone

C18H26ClN5O2 — CID 131951201

IUPAC1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCC2(CC1)CN(c1ncc(Cl)cn1)CCO2
InChIInChI=1S/C18H26ClN5O2/c19-15-11-20-17(21-12-15)24-9-10-26-18(14-24)3-7-23(8-4-18)16(25)13-22-5-1-2-6-22/h11-12H,1-10,13-14H2
InChIKeyTXXRUJPFMGJWMH-UHFFFAOYSA-N
MW379.89 g/mol
LogP1.42
Rot. Bonds3

About 1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone

1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 131951201) has the molecular formula C18H26ClN5O2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone
PubChem CID131951201
Molecular FormulaC18H26ClN5O2
Molecular Weight379.89 g/mol
Exact Mass379.18
IUPAC Name1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCC2(CC1)CN(c1ncc(Cl)cn1)CCO2
InChIInChI=1S/C18H26ClN5O2/c19-15-11-20-17(21-12-15)24-9-10-26-18(14-24)3-7-23(8-4-18)16(25)13-22-5-1-2-6-22/h11-12H,1-10,13-14H2
InChIKeyTXXRUJPFMGJWMH-UHFFFAOYSA-N
XLogP1.42
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopent-3-en-1-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 97451000
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 138382516
N,N-dimethyl-2-[(6R)-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 97492446
[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(furan-3-yl)methanone
CID 97451019
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
pyrrolidin-1-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450814
7-(5-bromopyrimidin-2-yl)-1-oxa-7-azaspiro[3.4]octane
CID 138050031
[4-(5-chloropyrimidin-2-yl)morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155799926
1-(2-tert-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-(4-tert-butyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 176634059
2-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]ethanone
CID 131669522
1-[(6R,11R)-8-(5-fluoropyrimidin-2-yl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-piperidin-1-ylethanone;formic acid
CID 154922112
1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-(oxolan-2-yl)ethanone
CID 170221716

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone (CID 131951201) is 1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1CCC2(CC1)CN(c1ncc(Cl)cn1)CCO2.
What is the InChIKey of 1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is TXXRUJPFMGJWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O2/c19-15-11-20-17(21-12-15)24-9-10-26-18(14-24)3-7-23(8-4-18)16(25)13-22-5-1-2-6-22/h11-12H,1-10,13-14H2.
What are the key properties of 1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone?
1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 379.89 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 131951201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).