4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C13H21N3O — CID 97404769

IUPAC4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1ncnc2c1CCN(CCOC)CC2
InChIInChI=1S/C13H21N3O/c1-3-12-11-4-6-16(8-9-17-2)7-5-13(11)15-10-14-12/h10H,3-9H2,1-2H3
InChIKeyDKMPHFNBFZHQPA-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.09
Rot. Bonds4

About 4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97404769) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97404769
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1ncnc2c1CCN(CCOC)CC2
InChIInChI=1S/C13H21N3O/c1-3-12-11-4-6-16(8-9-17-2)7-5-13(11)15-10-14-12/h10H,3-9H2,1-2H3
InChIKeyDKMPHFNBFZHQPA-UHFFFAOYSA-N
XLogP1.09
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97404769) is 4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCc1ncnc2c1CCN(CCOC)CC2.
What is the InChIKey of 4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is DKMPHFNBFZHQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-12-11-4-6-16(8-9-17-2)7-5-13(11)15-10-14-12/h10H,3-9H2,1-2H3.
What are the key properties of 4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 235.33 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97404769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).