4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C19H16N4O2 — CID 58464537

IUPAC4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3)cc1)CCO2
InChIInChI=1S/C19H16N4O2/c20-17-16-18(22-12-21-17)25-11-10-23(19(16)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,20,21,22)
InChIKeyBNHIULLIOZQPPH-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.77
Rot. Bonds2

About 4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 58464537) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID58464537
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3)cc1)CCO2
InChIInChI=1S/C19H16N4O2/c20-17-16-18(22-12-21-17)25-11-10-23(19(16)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,20,21,22)
InChIKeyBNHIULLIOZQPPH-UHFFFAOYSA-N
XLogP2.77
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 58464537) is 4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3)cc1)CCO2.
What is the InChIKey of 4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is BNHIULLIOZQPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c20-17-16-18(22-12-21-17)25-11-10-23(19(16)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,20,21,22).
What are the key properties of 4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 332.36 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-phenylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 58464537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).