ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate

C25H21ClN4O5 — CID 46356701

IUPACethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C25H21ClN4O5/c1-2-34-24(32)18-7-3-4-8-19(18)28-25(33)29-20-9-5-6-10-21(20)35-15-17-13-23(31)30-14-16(26)11-12-22(30)27-17/h3-14H,2,15H2,1H3,(H2,28,29,33)
InChIKeyVVJMQJJANNFFED-UHFFFAOYSA-N
MW492.92 g/mol
LogP4.75
Rot. Bonds7

About ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate

ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate (PubChem CID 46356701) has the molecular formula C25H21ClN4O5 and a molecular weight of 492.92 g/mol. Its IUPAC name is ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
PubChem CID46356701
Molecular FormulaC25H21ClN4O5
Molecular Weight492.92 g/mol
Exact Mass492.12
IUPAC Nameethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C25H21ClN4O5/c1-2-34-24(32)18-7-3-4-8-19(18)28-25(33)29-20-9-5-6-10-21(20)35-15-17-13-23(31)30-14-16(26)11-12-22(30)27-17/h3-14H,2,15H2,1H3,(H2,28,29,33)
InChIKeyVVJMQJJANNFFED-UHFFFAOYSA-N
XLogP4.75
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate with MolForge

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Related Compounds

1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-3-(2-methylphenyl)urea
CID 46356697
ethyl 2-[[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356326
ethyl 2-[[3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 56726823
ethyl 4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356548
methyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331918
ethyl 2-[[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46355958
1-(2,3-dimethylphenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356537
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 18199863
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18203381
1-(2-chlorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46355871
1-(3,5-dimethoxyphenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356557
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate (CID 46356701) is ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate?
The InChIKey is VVJMQJJANNFFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O5/c1-2-34-24(32)18-7-3-4-8-19(18)28-25(33)29-20-9-5-6-10-21(20)35-15-17-13-23(31)30-14-16(26)11-12-22(30)27-17/h3-14H,2,15H2,1H3,(H2,28,29,33).
What are the key properties of ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate?
ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate has a molecular weight of 492.92 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 46356701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).