[2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

C18H17Cl2N3O2 — CID 163705886

IUPAC[2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESO=C(c1cnc(CCc2cc(Cl)ccc2Cl)nc1)N1CCC12COC2
InChIInChI=1S/C18H17Cl2N3O2/c19-14-2-3-15(20)12(7-14)1-4-16-21-8-13(9-22-16)17(24)23-6-5-18(23)10-25-11-18/h2-3,7-9H,1,4-6,10-11H2
InChIKeyKFAPRDPSNMUDBR-UHFFFAOYSA-N
MW378.26 g/mol
LogP3.18
Rot. Bonds4

About [2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

[2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (PubChem CID 163705886) has the molecular formula C18H17Cl2N3O2 and a molecular weight of 378.26 g/mol. Its IUPAC name is [2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.

Molecular Properties

Compound Name[2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
PubChem CID163705886
Molecular FormulaC18H17Cl2N3O2
Molecular Weight378.26 g/mol
Exact Mass377.07
IUPAC Name[2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESO=C(c1cnc(CCc2cc(Cl)ccc2Cl)nc1)N1CCC12COC2
InChIInChI=1S/C18H17Cl2N3O2/c19-14-2-3-15(20)12(7-14)1-4-16-21-8-13(9-22-16)17(24)23-6-5-18(23)10-25-11-18/h2-3,7-9H,1,4-6,10-11H2
InChIKeyKFAPRDPSNMUDBR-UHFFFAOYSA-N
XLogP3.18
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 151619529
6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone
CID 163440005
[2-[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 150385494
[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(7-oxa-1-azaspiro[3.5]nonan-1-yl)methanone
CID 163544971
[2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 172635906
[2-(4-chlorophenyl)triazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 138035930
6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 154779637
(2S)-6-chloro-2-[[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
CID 167436441
[2-[(5,6-dibromo-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 151325817
2-[2-(2,5-dichlorophenyl)ethylsulfanyl]acetic acid
CID 28813947
methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 71879834
1,4-dichloro-2-[2-(2,4-dichlorophenyl)ethyl]benzene
CID 173469759

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The IUPAC name of [2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (CID 163705886) is [2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.
What is the SMILES notation for [2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The canonical SMILES for [2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is O=C(c1cnc(CCc2cc(Cl)ccc2Cl)nc1)N1CCC12COC2.
What is the InChIKey of [2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The InChIKey is KFAPRDPSNMUDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2/c19-14-2-3-15(20)12(7-14)1-4-16-21-8-13(9-22-16)17(24)23-6-5-18(23)10-25-11-18/h2-3,7-9H,1,4-6,10-11H2.
What are the key properties of [2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
[2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone has a molecular weight of 378.26 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is sourced from PubChem (CID 163705886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).