2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine

C16H17N3O2 — CID 132968914

IUPAC2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine
SMILESCOc1nc(OC)c2c(n1)N(c1ccccc1)CC=CC2
InChIInChI=1S/C16H17N3O2/c1-20-15-13-10-6-7-11-19(12-8-4-3-5-9-12)14(13)17-16(18-15)21-2/h3-9H,10-11H2,1-2H3
InChIKeyJUGCKQGZVKGHDK-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.74
Rot. Bonds3

About 2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine

2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine (PubChem CID 132968914) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine.

Molecular Properties

Compound Name2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine
PubChem CID132968914
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine
SMILESCOc1nc(OC)c2c(n1)N(c1ccccc1)CC=CC2
InChIInChI=1S/C16H17N3O2/c1-20-15-13-10-6-7-11-19(12-8-4-3-5-9-12)14(13)17-16(18-15)21-2/h3-9H,10-11H2,1-2H3
InChIKeyJUGCKQGZVKGHDK-UHFFFAOYSA-N
XLogP2.74
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxy-5H-pyrrolo[2,3-d]pyrimidine
CID 125359927
2,4-dimethoxyquinazoline;hydrate;hydrochloride
CID 157300135
4-amino-2-methoxy-6-phenyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
CID 59435540
5-methoxy-2-phenyl-1,2,4-triazol-3-amine
CID 79873453
4-(2,3-dihydroindol-1-yl)-2,6-dimethoxypyrimidine-5-carbaldehyde
CID 15349640
2-methoxy-4,6-diphenylpyrimidin-5-amine
CID 624065
2,4-dimethoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 156555750
1-(2,6-dimethoxypyrimidin-4-yl)-4-phenylpiperidin-4-ol
CID 11438445
9-benzyl-2,6-dimethoxypurine
CID 141432217
5,6-bis(2,2-dimethylpropyl)-1,3-diphenyl-2H-imidazo[4,5-b]pyrazine
CID 58556241
3-(4-methoxyphenyl)-1-phenyl-2-sulfanylideneimidazolidin-4-one
CID 682116
5-amino-3-methoxy-1-phenylpyrazole-4-carboxamide
CID 16784714

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine?
The IUPAC name of 2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine (CID 132968914) is 2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine.
What is the SMILES notation for 2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine?
The canonical SMILES for 2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine is COc1nc(OC)c2c(n1)N(c1ccccc1)CC=CC2.
What is the InChIKey of 2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine?
The InChIKey is JUGCKQGZVKGHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-20-15-13-10-6-7-11-19(12-8-4-3-5-9-12)14(13)17-16(18-15)21-2/h3-9H,10-11H2,1-2H3.
What are the key properties of 2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine?
2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine has a molecular weight of 283.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-9-phenyl-5,8-dihydropyrimido[4,5-b]azepine is sourced from PubChem (CID 132968914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).