ethyl pyrimido[4,5-d]azepine-7-carboxylate

C11H11N3O2 — CID 154459539

IUPACethyl pyrimido[4,5-d]azepine-7-carboxylate
SMILESCCOC(=O)N1C=Cc2cncnc2C=C1
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)14-5-3-9-7-12-8-13-10(9)4-6-14/h3-8H,2H2,1H3
InChIKeyKGAYUQBDVRTNJM-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.89
Rot. Bonds1

About ethyl pyrimido[4,5-d]azepine-7-carboxylate

ethyl pyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 154459539) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is ethyl pyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nameethyl pyrimido[4,5-d]azepine-7-carboxylate
PubChem CID154459539
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Nameethyl pyrimido[4,5-d]azepine-7-carboxylate
SMILESCCOC(=O)N1C=Cc2cncnc2C=C1
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)14-5-3-9-7-12-8-13-10(9)4-6-14/h3-8H,2H2,1H3
InChIKeyKGAYUQBDVRTNJM-UHFFFAOYSA-N
XLogP1.89
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl pyrimidine-4,5-dicarboxylate
CID 13000769
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
ethyl 5-ethoxytriazole-1-carboxylate
CID 134989866
diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate
CID 102476127
ethyl 3-hydroxy-2-purin-9-ylpropanoate
CID 70096273
4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973769
ethyl 4-cyclopropylpyrimidine-5-carboxylate
CID 22831718
4-ethyl-N-methoxypyrimidine-5-carboxamide
CID 130991563
N-(5-methylpyrimidin-4-yl)propanehydrazide
CID 71775648
5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 123571301
ethyl pyrazine-2-carboxylate;dihydrochloride
CID 141471889
ethyl 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetate
CID 170443279

Frequently Asked Questions

What is the IUPAC name of ethyl pyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of ethyl pyrimido[4,5-d]azepine-7-carboxylate (CID 154459539) is ethyl pyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for ethyl pyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for ethyl pyrimido[4,5-d]azepine-7-carboxylate is CCOC(=O)N1C=Cc2cncnc2C=C1.
What is the InChIKey of ethyl pyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is KGAYUQBDVRTNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-16-11(15)14-5-3-9-7-12-8-13-10(9)4-6-14/h3-8H,2H2,1H3.
What are the key properties of ethyl pyrimido[4,5-d]azepine-7-carboxylate?
ethyl pyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 217.23 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 154459539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).