8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C18H16N4O2 — CID 11186266

IUPAC8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2
InChIInChI=1S/C18H16N4O2/c1-23-14-7-8-15-12(9-14)10-19-16-17(20-11-21-18(16)24-15)22-13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,20,21,22)
InChIKeySYJIYJSNAYNAFP-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.95
Rot. Bonds3

About 8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11186266) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound Name8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11186266
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2
InChIInChI=1S/C18H16N4O2/c1-23-14-7-8-15-12(9-14)10-19-16-17(20-11-21-18(16)24-15)22-13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,20,21,22)
InChIKeySYJIYJSNAYNAFP-UHFFFAOYSA-N
XLogP3.95
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 658412
N6-[(2,5-dimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine
CID 479413
N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 659753
N-(3-chloro-4-fluorophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11210620
N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11234126
8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11293802
N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11486373
N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11654839
N-(3-chloro-2-fluorophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 44416635
N-(3-ethynylphenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 44416692
N-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-N-(4-phenoxypyrimidin-5-yl)acetamide
CID 70682573
4-Amino-6-(2,5-dimethoxy-benzylamino)-2-ethoxy-nicotinonitrile
CID 11846457

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of 8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11186266) is 8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for 8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for 8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is COc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2.
What is the InChIKey of 8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is SYJIYJSNAYNAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-23-14-7-8-15-12(9-14)10-19-16-17(20-11-21-18(16)24-15)22-13-5-3-2-4-6-13/h2-9,11,19H,10H2,1H3,(H,20,21,22).
What are the key properties of 8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 320.35 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11186266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).