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

C15H17N3O2 — CID 137009772

IUPAC5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
SMILESCOc1c(N2CCc3ccccc3CC2)nc[nH]c1=O
InChIInChI=1S/C15H17N3O2/c1-20-13-14(16-10-17-15(13)19)18-8-6-11-4-2-3-5-12(11)7-9-18/h2-5,10H,6-9H2,1H3,(H,16,17,19)
InChIKeyCNONKVVLEAYFDN-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.38
Rot. Bonds2

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

5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one (PubChem CID 137009772) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
PubChem CID137009772
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
SMILESCOc1c(N2CCc3ccccc3CC2)nc[nH]c1=O
InChIInChI=1S/C15H17N3O2/c1-20-13-14(16-10-17-15(13)19)18-8-6-11-4-2-3-5-12(11)7-9-18/h2-5,10H,6-9H2,1H3,(H,16,17,19)
InChIKeyCNONKVVLEAYFDN-UHFFFAOYSA-N
XLogP1.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one (CID 137009772) is 5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one is COc1c(N2CCc3ccccc3CC2)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is CNONKVVLEAYFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-20-13-14(16-10-17-15(13)19)18-8-6-11-4-2-3-5-12(11)7-9-18/h2-5,10H,6-9H2,1H3,(H,16,17,19).
What are the key properties of 5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one?
5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 271.32 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137009772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).