2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one

C10H15N3O2 — CID 136866594

IUPAC2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESCC(N)c1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C10H15N3O2/c1-6(11)9-12-8-3-5-15-4-2-7(8)10(14)13-9/h6H,2-5,11H2,1H3,(H,12,13,14)
InChIKeyGMTYZPYEPMIPPA-UHFFFAOYSA-N
MW209.25 g/mol
LogP-0.10
Rot. Bonds1

About 2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one

2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (PubChem CID 136866594) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
PubChem CID136866594
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESCC(N)c1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C10H15N3O2/c1-6(11)9-12-8-3-5-15-4-2-7(8)10(14)13-9/h6H,2-5,11H2,1H3,(H,12,13,14)
InChIKeyGMTYZPYEPMIPPA-UHFFFAOYSA-N
XLogP-0.10
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135973735
2-(2-aminoethyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136034524
5-[1-(3-ethoxypropylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136091243
2-(1-aminoethyl)-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136103140
2-(aminomethyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219427
2-(1-aminoethyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219428
2-(3-aminopropyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219429
2-(1-aminopropyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219430
2-(ethylaminomethyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219431
5-(2-hydroxyethyl)-4-methyl-2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
CID 136219432
2-(2-aminopropyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219434
2-(1-aminobutyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219436

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (CID 136866594) is 2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is CC(N)c1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The InChIKey is GMTYZPYEPMIPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-6(11)9-12-8-3-5-15-4-2-7(8)10(14)13-9/h6H,2-5,11H2,1H3,(H,12,13,14).
What are the key properties of 2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
2-(1-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 -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136866594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).