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

C11H15N3O2 — CID 136758141

IUPAC2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESNC1(c2nc3c(c(=O)[nH]2)CCOCC3)CC1
InChIInChI=1S/C11H15N3O2/c12-11(3-4-11)10-13-8-2-6-16-5-1-7(8)9(15)14-10/h1-6,12H2,(H,13,14,15)
InChIKeyMUUARGAZBJFIIC-UHFFFAOYSA-N
MW221.26 g/mol
LogP-0.17
Rot. Bonds1

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

2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (PubChem CID 136758141) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
PubChem CID136758141
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESNC1(c2nc3c(c(=O)[nH]2)CCOCC3)CC1
InChIInChI=1S/C11H15N3O2/c12-11(3-4-11)10-13-8-2-6-16-5-1-7(8)9(15)14-10/h1-6,12H2,(H,13,14,15)
InChIKeyMUUARGAZBJFIIC-UHFFFAOYSA-N
XLogP-0.17
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminopropan-2-yl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219460
2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136671984
4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde
CID 136693519
2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136693527
2-[1-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136699502
2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136699507
2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136699530
2-(1-Aminocyclopropyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136765464
2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866583
2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866593
2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866594
2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866602

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (CID 136758141) is 2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is NC1(c2nc3c(c(=O)[nH]2)CCOCC3)CC1.
What is the InChIKey of 2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The InChIKey is MUUARGAZBJFIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c12-11(3-4-11)10-13-8-2-6-16-5-1-7(8)9(15)14-10/h1-6,12H2,(H,13,14,15).
What are the key properties of 2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one has a molecular weight of 221.26 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136758141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).