2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C14H21N3O — CID 11651708

IUPAC2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCOc1nc(C2CC2)nc2c1CCN(C)CC2
InChIInChI=1S/C14H21N3O/c1-3-18-14-11-6-8-17(2)9-7-12(11)15-13(16-14)10-4-5-10/h10H,3-9H2,1-2H3
InChIKeyIYIYZWSQPVVUCL-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.78
Rot. Bonds3

About 2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 11651708) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID11651708
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCOc1nc(C2CC2)nc2c1CCN(C)CC2
InChIInChI=1S/C14H21N3O/c1-3-18-14-11-6-8-17(2)9-7-12(11)15-13(16-14)10-4-5-10/h10H,3-9H2,1-2H3
InChIKeyIYIYZWSQPVVUCL-UHFFFAOYSA-N
XLogP1.78
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 11651708) is 2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCOc1nc(C2CC2)nc2c1CCN(C)CC2.
What is the InChIKey of 2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is IYIYZWSQPVVUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-18-14-11-6-8-17(2)9-7-12(11)15-13(16-14)10-4-5-10/h10H,3-9H2,1-2H3.
What are the key properties of 2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 247.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-ethoxy-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 11651708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).