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

C12H19N3O2 — CID 136671983

IUPAC2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESCNC(C)Cc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C12H19N3O2/c1-8(13-2)7-11-14-10-4-6-17-5-3-9(10)12(16)15-11/h8,13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyVSUNABIBWAFVRO-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.04
Rot. Bonds3

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

2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (PubChem CID 136671983) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
PubChem CID136671983
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESCNC(C)Cc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C12H19N3O2/c1-8(13-2)7-11-14-10-4-6-17-5-3-9(10)12(16)15-11/h8,13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyVSUNABIBWAFVRO-UHFFFAOYSA-N
XLogP0.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137167033
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methoxypropyl)acetamide
CID 135896896
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-ethoxypropyl)acetamide
CID 135896963
5-[1-(2-butoxyethylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135970649
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
2-(2-aminoethyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136034524
ethyl 3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]propanoate
CID 136076763
5-[1-(1-methoxypropan-2-ylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136091195
methyl 4-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]butanoate
CID 136091208
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (CID 136671983) is 2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is CNC(C)Cc1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The InChIKey is VSUNABIBWAFVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8(13-2)7-11-14-10-4-6-17-5-3-9(10)12(16)15-11/h8,13H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one has a molecular weight of 237.30 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136671983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).