2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one

C10H15N3O2 — CID 136866602

IUPAC2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESNCCc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C10H15N3O2/c11-4-1-9-12-8-3-6-15-5-2-7(8)10(14)13-9/h1-6,11H2,(H,12,13,14)
InChIKeyJGLBJYVJGCANCL-UHFFFAOYSA-N
MW209.25 g/mol
LogP-0.61
Rot. Bonds2

About 2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one

2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (PubChem CID 136866602) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
PubChem CID136866602
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESNCCc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C10H15N3O2/c11-4-1-9-12-8-3-6-15-5-2-7(8)10(14)13-9/h1-6,11H2,(H,12,13,14)
InChIKeyJGLBJYVJGCANCL-UHFFFAOYSA-N
XLogP-0.61
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid
CID 136699527
2-(2-aminoethyl)-7,7-dioxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-4-one
CID 136918043
2-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696247
2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696358
2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866583
ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate
CID 136930792
2-(2-aminoethyl)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-amine
CID 105461902
2-(butan-2-ylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696363
benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate
CID 148661979
2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982292
2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136627274
2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975333

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (CID 136866602) is 2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is NCCc1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The InChIKey is JGLBJYVJGCANCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c11-4-1-9-12-8-3-6-15-5-2-7(8)10(14)13-9/h1-6,11H2,(H,12,13,14).
What are the key properties of 2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one has a molecular weight of 209.25 g/mol, XLogP of -0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136866602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).