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

C12H13N5O2 — CID 23554607

IUPAC8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2ccncn2)CCc2ncoc21
InChIInChI=1S/C12H13N5O2/c1-13-10-11-8(16-7-19-11)3-5-17(12(10)18)9-2-4-14-6-15-9/h2,4,6-7,10,13H,3,5H2,1H3
InChIKeyUCUYMYAGRJQZQN-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.31
Rot. Bonds2

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

8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554607) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554607
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2ccncn2)CCc2ncoc21
InChIInChI=1S/C12H13N5O2/c1-13-10-11-8(16-7-19-11)3-5-17(12(10)18)9-2-4-14-6-15-9/h2,4,6-7,10,13H,3,5H2,1H3
InChIKeyUCUYMYAGRJQZQN-UHFFFAOYSA-N
XLogP0.31
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one with MolForge

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Related Compounds

5-ethyl-N-{[(2R,4R)-4-methoxy-1-(pyrimidin-4-yl)pyrrolidin-2-yl]methyl}-1,3-oxazole-4-carboxamide
CID 132399934
8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554487
8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554491
8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554499
8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554551
8-(methylamino)-6-(1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554559
8-(methylamino)-6-pyrazin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554591
8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554599
8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554611
6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554765
6-(1H-imidazol-5-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554769
8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23555058

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554607) is 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(c2ccncn2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is UCUYMYAGRJQZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-13-10-11-8(16-7-19-11)3-5-17(12(10)18)9-2-4-14-6-15-9/h2,4,6-7,10,13H,3,5H2,1H3.
What are the key properties of 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 259.27 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-pyrimidin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).