[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

C20H20ClN3O2 — CID 163648690

IUPAC[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESO=C(c1cnc(CC2Cc3ccc(Cl)cc3C2)nc1)N1CCC12COC2
InChIInChI=1S/C20H20ClN3O2/c21-17-2-1-14-5-13(6-15(14)8-17)7-18-22-9-16(10-23-18)19(25)24-4-3-20(24)11-26-12-20/h1-2,8-10,13H,3-7,11-12H2
InChIKeyIKJKHCIVAWYMPR-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.70
Rot. Bonds3

About [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (PubChem CID 163648690) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.

Molecular Properties

Compound Name[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
PubChem CID163648690
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESO=C(c1cnc(CC2Cc3ccc(Cl)cc3C2)nc1)N1CCC12COC2
InChIInChI=1S/C20H20ClN3O2/c21-17-2-1-14-5-13(6-15(14)8-17)7-18-22-9-16(10-23-18)19(25)24-4-3-20(24)11-26-12-20/h1-2,8-10,13H,3-7,11-12H2
InChIKeyIKJKHCIVAWYMPR-UHFFFAOYSA-N
XLogP2.70
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The IUPAC name of [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (CID 163648690) is [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.
What is the SMILES notation for [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The canonical SMILES for [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is O=C(c1cnc(CC2Cc3ccc(Cl)cc3C2)nc1)N1CCC12COC2.
What is the InChIKey of [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The InChIKey is IKJKHCIVAWYMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c21-17-2-1-14-5-13(6-15(14)8-17)7-18-22-9-16(10-23-18)19(25)24-4-3-20(24)11-26-12-20/h1-2,8-10,13H,3-7,11-12H2.
What are the key properties of [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone has a molecular weight of 369.85 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is sourced from PubChem (CID 163648690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).