2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione

C11H17N3O2 — CID 71397477

IUPAC2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione
SMILESCC1C(=O)N=C(N2CCCCCC2)NC1=O
InChIInChI=1S/C11H17N3O2/c1-8-9(15)12-11(13-10(8)16)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3,(H,12,13,15,16)
InChIKeyNBJUCZPSJYCNFW-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.51
Rot. Bonds

About 2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione

2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione (PubChem CID 71397477) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione
PubChem CID71397477
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione
SMILESCC1C(=O)N=C(N2CCCCCC2)NC1=O
InChIInChI=1S/C11H17N3O2/c1-8-9(15)12-11(13-10(8)16)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3,(H,12,13,15,16)
InChIKeyNBJUCZPSJYCNFW-UHFFFAOYSA-N
XLogP0.51
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,6(1H,5H)-Pyrimidinedione, 2-(hexahydro-1H-azepin-1-yl)-
CID 3045891
2-(azepan-1-yl)-4,5-dihydro-1H-pyrimidin-6-one
CID 13398175
2-(Azepan-1-yl)-5-pentylpyrimidine-4,6(1H,5H)-dione
CID 71397473
2-(Azepan-1-yl)-5-butylpyrimidine-4,6(1H,5H)-dione
CID 71397474
2-(Azepan-1-yl)-5-propylpyrimidine-4,6(1H,5H)-dione
CID 71397475
2-(Azepan-1-yl)-5-ethylpyrimidine-4,6(1H,5H)-dione
CID 71397476
5-Ethyl-2-(piperidin-1-yl)pyrimidine-4,6(1H,5H)-dione
CID 71397486
2-(1,4-diazepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione
CID 76998737
2-(1,4-diazepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione
CID 76998738
2-(1,4-diazepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione
CID 79500956

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione (CID 71397477) is 2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione is CC1C(=O)N=C(N2CCCCCC2)NC1=O.
What is the InChIKey of 2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione?
The InChIKey is NBJUCZPSJYCNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-8-9(15)12-11(13-10(8)16)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3,(H,12,13,15,16).
What are the key properties of 2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione?
2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione has a molecular weight of 223.28 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-methyl-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 71397477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).