2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one

C21H20N4O2 — CID 23594877

IUPAC2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
SMILESNc1nc2c(c(-c3ccccc3)n1)C(=O)N(Cc1ccccc1)CCCO2
InChIInChI=1S/C21H20N4O2/c22-21-23-18(16-10-5-2-6-11-16)17-19(24-21)27-13-7-12-25(20(17)26)14-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2,(H2,22,23,24)
InChIKeyYUVUZGLMASFFKG-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.15
Rot. Bonds3

About 2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one

2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one (PubChem CID 23594877) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one.

Molecular Properties

Compound Name2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
PubChem CID23594877
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
SMILESNc1nc2c(c(-c3ccccc3)n1)C(=O)N(Cc1ccccc1)CCCO2
InChIInChI=1S/C21H20N4O2/c22-21-23-18(16-10-5-2-6-11-16)17-19(24-21)27-13-7-12-25(20(17)26)14-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2,(H2,22,23,24)
InChIKeyYUVUZGLMASFFKG-UHFFFAOYSA-N
XLogP3.15
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?
The IUPAC name of 2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one (CID 23594877) is 2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one.
What is the SMILES notation for 2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?
The canonical SMILES for 2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one is Nc1nc2c(c(-c3ccccc3)n1)C(=O)N(Cc1ccccc1)CCCO2.
What is the InChIKey of 2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?
The InChIKey is YUVUZGLMASFFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c22-21-23-18(16-10-5-2-6-11-16)17-19(24-21)27-13-7-12-25(20(17)26)14-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2,(H2,22,23,24).
What are the key properties of 2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?
2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one has a molecular weight of 360.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-benzyl-4-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one is sourced from PubChem (CID 23594877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).