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

C13H21N3O2 — CID 71397475

IUPAC2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione
SMILESCCCC1C(=O)N=C(N2CCCCCC2)NC1=O
InChIInChI=1S/C13H21N3O2/c1-2-7-10-11(17)14-13(15-12(10)18)16-8-5-3-4-6-9-16/h10H,2-9H2,1H3,(H,14,15,17,18)
InChIKeyXXFZJFJZORMDFP-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.29
Rot. Bonds2

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

2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione (PubChem CID 71397475) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione
PubChem CID71397475
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione
SMILESCCCC1C(=O)N=C(N2CCCCCC2)NC1=O
InChIInChI=1S/C13H21N3O2/c1-2-7-10-11(17)14-13(15-12(10)18)16-8-5-3-4-6-9-16/h10H,2-9H2,1H3,(H,14,15,17,18)
InChIKeyXXFZJFJZORMDFP-UHFFFAOYSA-N
XLogP1.29
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.29
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-ethylpyrimidine-4,6(1H,5H)-dione
CID 71397476
2-(Azepan-1-yl)-5-methylpyrimidine-4,6(1H,5H)-dione
CID 71397477
5-(3-Methylbutyl)-2-(piperidin-1-yl)pyrimidine-4,6(1H,5H)-dione
CID 71397479
5-Pentyl-2-(piperidin-1-yl)pyrimidine-4,6(1H,5H)-dione
CID 71397480
5-(2-Methylpropyl)-2-(piperidin-1-yl)pyrimidine-4,6(1H,5H)-dione
CID 71397481
5-Butyl-2-(piperidin-1-yl)pyrimidine-4,6(1H,5H)-dione
CID 71397482
2-(Piperidin-1-yl)-5-(propan-2-yl)pyrimidine-4,6(1H,5H)-dione
CID 71397483
2-(Piperidin-1-yl)-5-propylpyrimidine-4,6(1H,5H)-dione
CID 71397484

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione (CID 71397475) is 2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione is CCCC1C(=O)N=C(N2CCCCCC2)NC1=O.
What is the InChIKey of 2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione?
The InChIKey is XXFZJFJZORMDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-7-10-11(17)14-13(15-12(10)18)16-8-5-3-4-6-9-16/h10H,2-9H2,1H3,(H,14,15,17,18).
What are the key properties of 2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione?
2-(azepan-1-yl)-5-propyl-1H-pyrimidine-4,6-dione has a molecular weight of 251.33 g/mol, XLogP of 1.29, 2 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-propyl-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 71397475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).