ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate

C24H26N2O6 — CID 54122780

IUPACethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate
SMILESCCCc1c(OCc2ccc3ncc(CC(=O)OCC)c(=O)n3c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H26N2O6/c1-4-6-19-20(9-8-18(15(3)27)23(19)29)32-14-16-7-10-21-25-12-17(11-22(28)31-5-2)24(30)26(21)13-16/h7-10,12-13,29H,4-6,11,14H2,1-3H3
InChIKeyNOWVGXRTFJVPLX-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.24
Rot. Bonds9

About ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate

ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate (PubChem CID 54122780) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate
PubChem CID54122780
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Nameethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate
SMILESCCCc1c(OCc2ccc3ncc(CC(=O)OCC)c(=O)n3c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H26N2O6/c1-4-6-19-20(9-8-18(15(3)27)23(19)29)32-14-16-7-10-21-25-12-17(11-22(28)31-5-2)24(30)26(21)13-16/h7-10,12-13,29H,4-6,11,14H2,1-3H3
InChIKeyNOWVGXRTFJVPLX-UHFFFAOYSA-N
XLogP3.24
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate with MolForge

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Related Compounds

ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599579
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethyl]quinazolin-4-one
CID 94036694
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 54403318
1-[4-[[3-(4-aminophenoxy)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089146

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate (CID 54122780) is ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate is CCCc1c(OCc2ccc3ncc(CC(=O)OCC)c(=O)n3c2)ccc(C(C)=O)c1O.
What is the InChIKey of ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate?
The InChIKey is NOWVGXRTFJVPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-4-6-19-20(9-8-18(15(3)27)23(19)29)32-14-16-7-10-21-25-12-17(11-22(28)31-5-2)24(30)26(21)13-16/h7-10,12-13,29H,4-6,11,14H2,1-3H3.
What are the key properties of ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate?
ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate has a molecular weight of 438.48 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 54122780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).