methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate

C22H18ClN3O6 — CID 135386151

IUPACmethyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Cl)c(Oc2ncnc3c2OCC(=O)N3Cc2ccc(OC)cc2)c1
InChIInChI=1S/C22H18ClN3O6/c1-29-15-6-3-13(4-7-15)10-26-18(27)11-31-19-20(26)24-12-25-21(19)32-17-9-14(22(28)30-2)5-8-16(17)23/h3-9,12H,10-11H2,1-2H3
InChIKeyGFVDOANBHABPPN-UHFFFAOYSA-N
MW455.85 g/mol
LogP3.64
Rot. Bonds6

About methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate

methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate (PubChem CID 135386151) has the molecular formula C22H18ClN3O6 and a molecular weight of 455.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate
PubChem CID135386151
Molecular FormulaC22H18ClN3O6
Molecular Weight455.85 g/mol
Exact Mass455.09
IUPAC Namemethyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Cl)c(Oc2ncnc3c2OCC(=O)N3Cc2ccc(OC)cc2)c1
InChIInChI=1S/C22H18ClN3O6/c1-29-15-6-3-13(4-7-15)10-26-18(27)11-31-19-20(26)24-12-25-21(19)32-17-9-14(22(28)30-2)5-8-16(17)23/h3-9,12H,10-11H2,1-2H3
InChIKeyGFVDOANBHABPPN-UHFFFAOYSA-N
XLogP3.64
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate with MolForge

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Related Compounds

methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
4-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 147148342
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860294
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
(5R)-4-chloro-8-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 178042811
methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
CID 112772161
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate (CID 135386151) is methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate is COC(=O)c1ccc(Cl)c(Oc2ncnc3c2OCC(=O)N3Cc2ccc(OC)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate?
The InChIKey is GFVDOANBHABPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O6/c1-29-15-6-3-13(4-7-15)10-26-18(27)11-31-19-20(26)24-12-25-21(19)32-17-9-14(22(28)30-2)5-8-16(17)23/h3-9,12H,10-11H2,1-2H3.
What are the key properties of methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate?
methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate has a molecular weight of 455.85 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[8-[(4-methoxyphenyl)methyl]-7-oxopyrimido[5,4-b][1,4]oxazin-4-yl]oxybenzoate is sourced from PubChem (CID 135386151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).