methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate

C17H13N3O2 — CID 118378703

IUPACmethyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate
SMILESC=C(c1cncnc1)c1cc(C(=O)OC)c2ncccc2c1
InChIInChI=1S/C17H13N3O2/c1-11(14-8-18-10-19-9-14)13-6-12-4-3-5-20-16(12)15(7-13)17(21)22-2/h3-10H,1H2,2H3
InChIKeyPLEZTRVNHIRDRI-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.87
Rot. Bonds3

About methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate

methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate (PubChem CID 118378703) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate
PubChem CID118378703
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Namemethyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate
SMILESC=C(c1cncnc1)c1cc(C(=O)OC)c2ncccc2c1
InChIInChI=1S/C17H13N3O2/c1-11(14-8-18-10-19-9-14)13-6-12-4-3-5-20-16(12)15(7-13)17(21)22-2/h3-10H,1H2,2H3
InChIKeyPLEZTRVNHIRDRI-UHFFFAOYSA-N
XLogP2.87
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate?
The IUPAC name of methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate (CID 118378703) is methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate.
What is the SMILES notation for methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate?
The canonical SMILES for methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate is C=C(c1cncnc1)c1cc(C(=O)OC)c2ncccc2c1.
What is the InChIKey of methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate?
The InChIKey is PLEZTRVNHIRDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-11(14-8-18-10-19-9-14)13-6-12-4-3-5-20-16(12)15(7-13)17(21)22-2/h3-10H,1H2,2H3.
What are the key properties of methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate?
methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-pyrimidin-5-ylethenyl)quinoline-8-carboxylate is sourced from PubChem (CID 118378703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).