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

C10H15N3O2 — CID 136866593

IUPAC2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESCNCc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C10H15N3O2/c1-11-6-9-12-8-3-5-15-4-2-7(8)10(14)13-9/h11H,2-6H2,1H3,(H,12,13,14)
InChIKeyRZHHWKKOFKSLDC-UHFFFAOYSA-N
MW209.25 g/mol
LogP-0.40
Rot. Bonds2

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

2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (PubChem CID 136866593) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
PubChem CID136866593
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESCNCc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C10H15N3O2/c1-11-6-9-12-8-3-5-15-4-2-7(8)10(14)13-9/h11H,2-6H2,1H3,(H,12,13,14)
InChIKeyRZHHWKKOFKSLDC-UHFFFAOYSA-N
XLogP-0.40
TPSA67.01 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 ≤ 5-0.40
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-methoxypropyl)acetamide
CID 135896896
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-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-ethyl-4-methyl-2-(methylaminomethyl)-1H-pyrimidin-6-one
CID 136103167
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (CID 136866593) is 2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is CNCc1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The InChIKey is RZHHWKKOFKSLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-11-6-9-12-8-3-5-15-4-2-7(8)10(14)13-9/h11H,2-6H2,1H3,(H,12,13,14).
What are the key properties of 2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one has a molecular weight of 209.25 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136866593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).