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

C12H19N3O2 — CID 136671984

IUPAC2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESCNCCCc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C12H19N3O2/c1-13-6-2-3-11-14-10-5-8-17-7-4-9(10)12(16)15-11/h13H,2-8H2,1H3,(H,14,15,16)
InChIKeyYHCBFHKJMWOKNO-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.04
Rot. Bonds4

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

2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (PubChem CID 136671984) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
PubChem CID136671984
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESCNCCCc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C12H19N3O2/c1-13-6-2-3-11-14-10-5-8-17-7-4-9(10)12(16)15-11/h13H,2-8H2,1H3,(H,14,15,16)
InChIKeyYHCBFHKJMWOKNO-UHFFFAOYSA-N
XLogP0.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137167033
ethyl 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate
CID 136451664
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
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 135896964
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
5-ethyl-4-methyl-2-(oxolan-3-yl)-1H-pyrimidin-6-one
CID 136035553
5-ethyl-2-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136043704
4-ethyl-5-methyl-2-(oxolan-3-yl)-1H-pyrimidin-6-one
CID 136068020

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (CID 136671984) is 2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is CNCCCc1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The InChIKey is YHCBFHKJMWOKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-13-6-2-3-11-14-10-5-8-17-7-4-9(10)12(16)15-11/h13H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
2-[3-(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, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136671984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).