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

C11H17N3O2 — CID 136699502

IUPAC2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESCNC(C)c1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C11H17N3O2/c1-7(12-2)10-13-9-4-6-16-5-3-8(9)11(15)14-10/h7,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeySJEBKTPHBDEBNO-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.17
Rot. Bonds2

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

2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (PubChem CID 136699502) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
PubChem CID136699502
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESCNC(C)c1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C11H17N3O2/c1-7(12-2)10-13-9-4-6-16-5-3-8(9)11(15)14-10/h7,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeySJEBKTPHBDEBNO-UHFFFAOYSA-N
XLogP0.17
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-ethoxypropyl)acetamide
CID 135896963
5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135973735
5-[1-[(3-methoxy-2-methylpropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135990215
5-[1-(3-ethoxypropylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136091243
2,4-dimethyl-5-[1-[3-(2-methylpropoxy)propylamino]ethyl]-1H-pyrimidin-6-one
CID 136091302
5-[1-(3-methoxypropylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136091324
5-[1-[3-(cyclopropylmethoxy)propylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136091328
5-[1-[3-(2-methoxyethoxy)propylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136091329
2,4-dimethyl-5-[1-(3-propan-2-yloxypropylamino)ethyl]-1H-pyrimidin-6-one
CID 136101639
2,4-dimethyl-5-[1-(oxolan-3-ylmethylamino)ethyl]-1H-pyrimidin-6-one
CID 136171572
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (CID 136699502) is 2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is CNC(C)c1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The InChIKey is SJEBKTPHBDEBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-7(12-2)10-13-9-4-6-16-5-3-8(9)11(15)14-10/h7,12H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one has a molecular weight of 223.28 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136699502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).