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

C11H17N3O2 — CID 136699507

IUPAC2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESNCCCc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C11H17N3O2/c12-5-1-2-10-13-9-4-7-16-6-3-8(9)11(15)14-10/h1-7,12H2,(H,13,14,15)
InChIKeyAQRLDBAWKKBISA-UHFFFAOYSA-N
MW223.28 g/mol
LogP-0.22
Rot. Bonds3

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

2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (PubChem CID 136699507) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
PubChem CID136699507
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESNCCCc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C11H17N3O2/c12-5-1-2-10-13-9-4-7-16-6-3-8(9)11(15)14-10/h1-7,12H2,(H,13,14,15)
InChIKeyAQRLDBAWKKBISA-UHFFFAOYSA-N
XLogP-0.22
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-ethoxypropyl)acetamide
CID 135896963
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-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
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
4-methyl-2-(oxolan-3-yl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 136165811
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-(2-aminopropyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219434

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (CID 136699507) is 2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is NCCCc1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The InChIKey is AQRLDBAWKKBISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c12-5-1-2-10-13-9-4-7-16-6-3-8(9)11(15)14-10/h1-7,12H2,(H,13,14,15).
What are the key properties of 2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one has a molecular weight of 223.28 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136699507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).