2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one

C15H17N3O — CID 136957952

IUPAC2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCc3ccccc3CC2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O/c1-11-16-14(10-15(19)17-11)18-8-6-12-4-2-3-5-13(12)7-9-18/h2-5,10H,6-9H2,1H3,(H,16,17,19)
InChIKeyXDZCZDKSOXEHLT-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.68
Rot. Bonds1

About 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one

2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one (PubChem CID 136957952) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
PubChem CID136957952
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCc3ccccc3CC2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O/c1-11-16-14(10-15(19)17-11)18-8-6-12-4-2-3-5-13(12)7-9-18/h2-5,10H,6-9H2,1H3,(H,16,17,19)
InChIKeyXDZCZDKSOXEHLT-UHFFFAOYSA-N
XLogP1.68
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one (CID 136957952) is 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one is Cc1nc(N2CCc3ccccc3CC2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is XDZCZDKSOXEHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-11-16-14(10-15(19)17-11)18-8-6-12-4-2-3-5-13(12)7-9-18/h2-5,10H,6-9H2,1H3,(H,16,17,19).
What are the key properties of 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one?
2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 255.32 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).