ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate

C30H27N7O6 — CID 175150733

IUPACethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cncc(Oc3ncccc3OCC)c2)nc1-c1cncc(Oc2ncccc2OCC)c1
InChIInChI=1S/C30H27N7O6/c1-4-39-23-9-7-11-33-28(23)42-21-13-19(15-31-17-21)25-26(30(38)41-6-3)36-37-27(35-25)20-14-22(18-32-16-20)43-29-24(40-5-2)10-8-12-34-29/h7-18H,4-6H2,1-3H3
InChIKeyGCXYVLSZTZLNQM-UHFFFAOYSA-N
MW581.59 g/mol
LogP5.34
Rot. Bonds12

About ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate

ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate (PubChem CID 175150733) has the molecular formula C30H27N7O6 and a molecular weight of 581.59 g/mol. Its IUPAC name is ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate
PubChem CID175150733
Molecular FormulaC30H27N7O6
Molecular Weight581.59 g/mol
Exact Mass581.20
IUPAC Nameethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cncc(Oc3ncccc3OCC)c2)nc1-c1cncc(Oc2ncccc2OCC)c1
InChIInChI=1S/C30H27N7O6/c1-4-39-23-9-7-11-33-28(23)42-21-13-19(15-31-17-21)25-26(30(38)41-6-3)36-37-27(35-25)20-14-22(18-32-16-20)43-29-24(40-5-2)10-8-12-34-29/h7-18H,4-6H2,1-3H3
InChIKeyGCXYVLSZTZLNQM-UHFFFAOYSA-N
XLogP5.34
TPSA153.45 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate (CID 175150733) is ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2cncc(Oc3ncccc3OCC)c2)nc1-c1cncc(Oc2ncccc2OCC)c1.
What is the InChIKey of ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate?
The InChIKey is GCXYVLSZTZLNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O6/c1-4-39-23-9-7-11-33-28(23)42-21-13-19(15-31-17-21)25-26(30(38)41-6-3)36-37-27(35-25)20-14-22(18-32-16-20)43-29-24(40-5-2)10-8-12-34-29/h7-18H,4-6H2,1-3H3.
What are the key properties of ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate?
ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate has a molecular weight of 581.59 g/mol, XLogP of 5.34, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-bis[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 175150733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).