methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate

C23H28N4O4 — CID 91041190

IUPACmethyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N3CCOc4nc(C)nc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C23H28N4O4/c1-14-25-21(24)20-22(26-14)31-12-11-27(23(20)29)18-9-7-17(8-10-18)16-5-3-15(4-6-16)13-19(28)30-2/h7-10,15-16H,3-6,11-13H2,1-2H3,(H2,24,25,26)
InChIKeyKXIVQISWABKVLX-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.24
Rot. Bonds4

About methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate

methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate (PubChem CID 91041190) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate
PubChem CID91041190
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Namemethyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N3CCOc4nc(C)nc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C23H28N4O4/c1-14-25-21(24)20-22(26-14)31-12-11-27(23(20)29)18-9-7-17(8-10-18)16-5-3-15(4-6-16)13-19(28)30-2/h7-10,15-16H,3-6,11-13H2,1-2H3,(H2,24,25,26)
InChIKeyKXIVQISWABKVLX-UHFFFAOYSA-N
XLogP3.24
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate (CID 91041190) is methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(N3CCOc4nc(C)nc(N)c4C3=O)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate?
The InChIKey is KXIVQISWABKVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-14-25-21(24)20-22(26-14)31-12-11-27(23(20)29)18-9-7-17(8-10-18)16-5-3-15(4-6-16)13-19(28)30-2/h7-10,15-16H,3-6,11-13H2,1-2H3,(H2,24,25,26).
What are the key properties of methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate has a molecular weight of 424.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate is sourced from PubChem (CID 91041190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).