1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione

C15H18N4O4 — CID 69255836

IUPAC1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCNCC2COc3cccnc3O2)c(=O)[nH]1
InChIInChI=1S/C15H18N4O4/c20-13-4-8-19(15(21)18-13)7-2-5-16-9-11-10-22-12-3-1-6-17-14(12)23-11/h1,3-4,6,8,11,16H,2,5,7,9-10H2,(H,18,20,21)
InChIKeyXFSWWSHNCGSEOC-UHFFFAOYSA-N
MW318.33 g/mol
LogP-0.25
Rot. Bonds6

About 1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione

1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione (PubChem CID 69255836) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione
PubChem CID69255836
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCNCC2COc3cccnc3O2)c(=O)[nH]1
InChIInChI=1S/C15H18N4O4/c20-13-4-8-19(15(21)18-13)7-2-5-16-9-11-10-22-12-3-1-6-17-14(12)23-11/h1,3-4,6,8,11,16H,2,5,7,9-10H2,(H,18,20,21)
InChIKeyXFSWWSHNCGSEOC-UHFFFAOYSA-N
XLogP-0.25
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione (CID 69255836) is 1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione is O=c1ccn(CCCNCC2COc3cccnc3O2)c(=O)[nH]1.
What is the InChIKey of 1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione?
The InChIKey is XFSWWSHNCGSEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c20-13-4-8-19(15(21)18-13)7-2-5-16-9-11-10-22-12-3-1-6-17-14(12)23-11/h1,3-4,6,8,11,16H,2,5,7,9-10H2,(H,18,20,21).
What are the key properties of 1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione?
1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione has a molecular weight of 318.33 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 69255836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).