4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C20H18N4O2 — CID 58464524

IUPAC4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1ccccc1-c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1
InChIInChI=1S/C20H18N4O2/c1-13-4-2-3-5-16(13)14-6-8-15(9-7-14)24-10-11-26-19-17(20(24)25)18(21)22-12-23-19/h2-9,12H,10-11H2,1H3,(H2,21,22,23)
InChIKeyNXMOSEKDRUULST-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.07
Rot. Bonds2

About 4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 58464524) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID58464524
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1ccccc1-c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1
InChIInChI=1S/C20H18N4O2/c1-13-4-2-3-5-16(13)14-6-8-15(9-7-14)24-10-11-26-19-17(20(24)25)18(21)22-12-23-19/h2-9,12H,10-11H2,1H3,(H2,21,22,23)
InChIKeyNXMOSEKDRUULST-UHFFFAOYSA-N
XLogP3.07
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.07
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-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 58464524) is 4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Cc1ccccc1-c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1.
What is the InChIKey of 4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is NXMOSEKDRUULST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13-4-2-3-5-16(13)14-6-8-15(9-7-14)24-10-11-26-19-17(20(24)25)18(21)22-12-23-19/h2-9,12H,10-11H2,1H3,(H2,21,22,23).
What are the key properties of 4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 346.39 g/mol, XLogP of 3.07, 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-(2-methylphenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 58464524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).