methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate

C25H22N4O5 — CID 46356195

IUPACmethyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cccc(C)c4n3)cc2)cc1
InChIInChI=1S/C25H22N4O5/c1-16-4-3-13-29-22(30)14-20(26-23(16)29)15-34-21-11-9-19(10-12-21)28-25(32)27-18-7-5-17(6-8-18)24(31)33-2/h3-14H,15H2,1-2H3,(H2,27,28,32)
InChIKeyVDYYWZFXQQPERJ-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.01
Rot. Bonds6

About methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate

methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate (PubChem CID 46356195) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
PubChem CID46356195
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Namemethyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cccc(C)c4n3)cc2)cc1
InChIInChI=1S/C25H22N4O5/c1-16-4-3-13-29-22(30)14-20(26-23(16)29)15-34-21-11-9-19(10-12-21)28-25(32)27-18-7-5-17(6-8-18)24(31)33-2/h3-14H,15H2,1-2H3,(H2,27,28,32)
InChIKeyVDYYWZFXQQPERJ-UHFFFAOYSA-N
XLogP4.01
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate with MolForge

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Related Compounds

1-(2,3-dimethylphenyl)-3-[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356179
1-(2-methoxy-5-methylphenyl)-3-[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356200
ethyl 4-[[2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356100
methyl 4-[[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356426
methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate
CID 50802294
methyl 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzoate
CID 51293876
4-fluoro-N-[3-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzamide
CID 46356121
1-(2,5-dimethoxyphenyl)-3-[2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356093
N-[4-methyl-3-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-2-(4-methylphenoxy)acetamide
CID 46356216
2-methyl-N-[3-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]propanamide
CID 22580453
1-(2-methoxyphenyl)-3-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46355960
4-methyl-N-[2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzamide
CID 46356035

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate (CID 46356195) is methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cccc(C)c4n3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate?
The InChIKey is VDYYWZFXQQPERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-16-4-3-13-29-22(30)14-20(26-23(16)29)15-34-21-11-9-19(10-12-21)28-25(32)27-18-7-5-17(6-8-18)24(31)33-2/h3-14H,15H2,1-2H3,(H2,27,28,32).
What are the key properties of methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate?
methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate has a molecular weight of 458.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 46356195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).