1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione

C13H20N4O3 — CID 43687920

IUPAC1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione
SMILESCn1cc(CNC2CCCCNC2=O)c(=O)n(C)c1=O
InChIInChI=1S/C13H20N4O3/c1-16-8-9(12(19)17(2)13(16)20)7-15-10-5-3-4-6-14-11(10)18/h8,10,15H,3-7H2,1-2H3,(H,14,18)
InChIKeyYLJKHMCAUVHETL-UHFFFAOYSA-N
MW280.33 g/mol
LogP-1.16
Rot. Bonds3

About 1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione

1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione (PubChem CID 43687920) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione
PubChem CID43687920
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione
SMILESCn1cc(CNC2CCCCNC2=O)c(=O)n(C)c1=O
InChIInChI=1S/C13H20N4O3/c1-16-8-9(12(19)17(2)13(16)20)7-15-10-5-3-4-6-14-11(10)18/h8,10,15H,3-7H2,1-2H3,(H,14,18)
InChIKeyYLJKHMCAUVHETL-UHFFFAOYSA-N
XLogP-1.16
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione (CID 43687920) is 1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione is Cn1cc(CNC2CCCCNC2=O)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione?
The InChIKey is YLJKHMCAUVHETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-16-8-9(12(19)17(2)13(16)20)7-15-10-5-3-4-6-14-11(10)18/h8,10,15H,3-7H2,1-2H3,(H,14,18).
What are the key properties of 1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione?
1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione has a molecular weight of 280.33 g/mol, XLogP of -1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[(2-oxoazepan-3-yl)amino]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 43687920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).