8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C12H14N6O2 — CID 23554487

IUPAC8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ncncn2)CCc2ncoc21
InChIInChI=1S/C12H14N6O2/c1-13-10-11-8(17-7-20-11)2-3-18(12(10)19)4-9-15-5-14-6-16-9/h5-7,10,13H,2-4H2,1H3
InChIKeyGWFHDGYABZOKRN-UHFFFAOYSA-N
MW274.28 g/mol
LogP-0.29
Rot. Bonds3

About 8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554487) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554487
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ncncn2)CCc2ncoc21
InChIInChI=1S/C12H14N6O2/c1-13-10-11-8(17-7-20-11)2-3-18(12(10)19)4-9-15-5-14-6-16-9/h5-7,10,13H,2-4H2,1H3
InChIKeyGWFHDGYABZOKRN-UHFFFAOYSA-N
XLogP-0.29
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554487) is 8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(Cc2ncncn2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is GWFHDGYABZOKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-13-10-11-8(17-7-20-11)2-3-18(12(10)19)4-9-15-5-14-6-16-9/h5-7,10,13H,2-4H2,1H3.
What are the key properties of 8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 274.28 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).