2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine

C16H19N3 — CID 68762686

IUPAC2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine
SMILESCC1NCCCc2cnc(Cc3ccccc3)nc21
InChIInChI=1S/C16H19N3/c1-12-16-14(8-5-9-17-12)11-18-15(19-16)10-13-6-3-2-4-7-13/h2-4,6-7,11-12,17H,5,8-10H2,1H3
InChIKeySBSLRCHCSDVDAU-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.66
Rot. Bonds2

About 2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine

2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine (PubChem CID 68762686) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine.

Molecular Properties

Compound Name2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine
PubChem CID68762686
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine
SMILESCC1NCCCc2cnc(Cc3ccccc3)nc21
InChIInChI=1S/C16H19N3/c1-12-16-14(8-5-9-17-12)11-18-15(19-16)10-13-6-3-2-4-7-13/h2-4,6-7,11-12,17H,5,8-10H2,1H3
InChIKeySBSLRCHCSDVDAU-UHFFFAOYSA-N
XLogP2.66
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine?
The IUPAC name of 2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine (CID 68762686) is 2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine.
What is the SMILES notation for 2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine?
The canonical SMILES for 2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine is CC1NCCCc2cnc(Cc3ccccc3)nc21.
What is the InChIKey of 2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine?
The InChIKey is SBSLRCHCSDVDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-12-16-14(8-5-9-17-12)11-18-15(19-16)10-13-6-3-2-4-7-13/h2-4,6-7,11-12,17H,5,8-10H2,1H3.
What are the key properties of 2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine?
2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine has a molecular weight of 253.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine is sourced from PubChem (CID 68762686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).