2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine

C13H12N2O — CID 10036097

IUPAC2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine
SMILESCc1ncc2c(n1)-c1ccccc1OCC2
InChIInChI=1S/C13H12N2O/c1-9-14-8-10-6-7-16-12-5-3-2-4-11(12)13(10)15-9/h2-5,8H,6-7H2,1H3
InChIKeyYZJOCVVXHZUCCP-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.39
Rot. Bonds

About 2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine

2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine (PubChem CID 10036097) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine
PubChem CID10036097
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine
SMILESCc1ncc2c(n1)-c1ccccc1OCC2
InChIInChI=1S/C13H12N2O/c1-9-14-8-10-6-7-16-12-5-3-2-4-11(12)13(10)15-9/h2-5,8H,6-7H2,1H3
InChIKeyYZJOCVVXHZUCCP-UHFFFAOYSA-N
XLogP2.39
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine?
The IUPAC name of 2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine (CID 10036097) is 2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine.
What is the SMILES notation for 2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine?
The canonical SMILES for 2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine is Cc1ncc2c(n1)-c1ccccc1OCC2.
What is the InChIKey of 2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine?
The InChIKey is YZJOCVVXHZUCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-9-14-8-10-6-7-16-12-5-3-2-4-11(12)13(10)15-9/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine?
2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine has a molecular weight of 212.25 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine is sourced from PubChem (CID 10036097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).