5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

C12H17N3O5 — CID 70734355

IUPAC5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2CCOCC(O)C2)c1=O
InChIInChI=1S/C12H17N3O5/c1-14-11(18)8(5-13-12(14)19)4-10(17)15-2-3-20-7-9(16)6-15/h5,9,16H,2-4,6-7H2,1H3,(H,13,19)
InChIKeyZDBOPUBXZXTBOH-UHFFFAOYSA-N
MW283.28 g/mol
LogP-2.16
Rot. Bonds2

About 5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 70734355) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID70734355
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2CCOCC(O)C2)c1=O
InChIInChI=1S/C12H17N3O5/c1-14-11(18)8(5-13-12(14)19)4-10(17)15-2-3-20-7-9(16)6-15/h5,9,16H,2-4,6-7H2,1H3,(H,13,19)
InChIKeyZDBOPUBXZXTBOH-UHFFFAOYSA-N
XLogP-2.16
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 70734355) is 5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(CC(=O)N2CCOCC(O)C2)c1=O.
What is the InChIKey of 5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is ZDBOPUBXZXTBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-14-11(18)8(5-13-12(14)19)4-10(17)15-2-3-20-7-9(16)6-15/h5,9,16H,2-4,6-7H2,1H3,(H,13,19).
What are the key properties of 5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 283.28 g/mol, XLogP of -2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70734355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).