2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C21H27N3O — CID 11632179

IUPAC2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1ccc(C)c(CCOc2nc(C3CC3)nc3c2CCNCC3)c1
InChIInChI=1S/C21H27N3O/c1-14-3-4-15(2)17(13-14)9-12-25-21-18-7-10-22-11-8-19(18)23-20(24-21)16-5-6-16/h3-4,13,16,22H,5-12H2,1-2H3
InChIKeyZQHVFJHNMLWARC-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.28
Rot. Bonds5

About 2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 11632179) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID11632179
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1ccc(C)c(CCOc2nc(C3CC3)nc3c2CCNCC3)c1
InChIInChI=1S/C21H27N3O/c1-14-3-4-15(2)17(13-14)9-12-25-21-18-7-10-22-11-8-19(18)23-20(24-21)16-5-6-16/h3-4,13,16,22H,5-12H2,1-2H3
InChIKeyZQHVFJHNMLWARC-UHFFFAOYSA-N
XLogP3.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 11632179) is 2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is Cc1ccc(C)c(CCOc2nc(C3CC3)nc3c2CCNCC3)c1.
What is the InChIKey of 2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is ZQHVFJHNMLWARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-14-3-4-15(2)17(13-14)9-12-25-21-18-7-10-22-11-8-19(18)23-20(24-21)16-5-6-16/h3-4,13,16,22H,5-12H2,1-2H3.
What are the key properties of 2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 337.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[2-(2,5-dimethylphenyl)ethoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 11632179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).