methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C19H26ClN3O5 — CID 58338112

IUPACmethyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCOC(Cc1c(Cl)ncnc1OC1CC2C=CC(C1)N2C(=O)OC)OCC
InChIInChI=1S/C19H26ClN3O5/c1-4-26-16(27-5-2)10-15-17(20)21-11-22-18(15)28-14-8-12-6-7-13(9-14)23(12)19(24)25-3/h6-7,11-14,16H,4-5,8-10H2,1-3H3
InChIKeyKUXLYOVQVVJPBL-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.99
Rot. Bonds8

About methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 58338112) has the molecular formula C19H26ClN3O5 and a molecular weight of 411.89 g/mol. Its IUPAC name is methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID58338112
Molecular FormulaC19H26ClN3O5
Molecular Weight411.89 g/mol
Exact Mass411.16
IUPAC Namemethyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCOC(Cc1c(Cl)ncnc1OC1CC2C=CC(C1)N2C(=O)OC)OCC
InChIInChI=1S/C19H26ClN3O5/c1-4-26-16(27-5-2)10-15-17(20)21-11-22-18(15)28-14-8-12-6-7-13(9-14)23(12)19(24)25-3/h6-7,11-14,16H,4-5,8-10H2,1-3H3
InChIKeyKUXLYOVQVVJPBL-UHFFFAOYSA-N
XLogP2.99
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 58338112) is methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CCOC(Cc1c(Cl)ncnc1OC1CC2C=CC(C1)N2C(=O)OC)OCC.
What is the InChIKey of methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is KUXLYOVQVVJPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O5/c1-4-26-16(27-5-2)10-15-17(20)21-11-22-18(15)28-14-8-12-6-7-13(9-14)23(12)19(24)25-3/h6-7,11-14,16H,4-5,8-10H2,1-3H3.
What are the key properties of methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 58338112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).