3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene

C15H18ClN3O3S — CID 58414488

IUPAC3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene
SMILESCc1c(Cl)ncnc1OC1CC2C=CC(C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C15H18ClN3O3S/c1-9-14(16)17-8-18-15(9)22-12-6-10-2-3-11(7-12)19(10)23(20,21)13-4-5-13/h2-3,8,10-13H,4-7H2,1H3
InChIKeyORNASKXDNGDSMS-UHFFFAOYSA-N
MW355.85 g/mol
LogP2.08
Rot. Bonds4

About 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene

3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene (PubChem CID 58414488) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene
PubChem CID58414488
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene
SMILESCc1c(Cl)ncnc1OC1CC2C=CC(C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C15H18ClN3O3S/c1-9-14(16)17-8-18-15(9)22-12-6-10-2-3-11(7-12)19(10)23(20,21)13-4-5-13/h2-3,8,10-13H,4-7H2,1H3
InChIKeyORNASKXDNGDSMS-UHFFFAOYSA-N
XLogP2.08
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene?
The IUPAC name of 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene (CID 58414488) is 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene is Cc1c(Cl)ncnc1OC1CC2C=CC(C1)N2S(=O)(=O)C1CC1.
What is the InChIKey of 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene?
The InChIKey is ORNASKXDNGDSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c1-9-14(16)17-8-18-15(9)22-12-6-10-2-3-11(7-12)19(10)23(20,21)13-4-5-13/h2-3,8,10-13H,4-7H2,1H3.
What are the key properties of 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene?
3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene has a molecular weight of 355.85 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 58414488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).