methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate

C20H17F3N2O5 — CID 135636591

IUPACmethyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)cc1)c1c(O)nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H17F3N2O5/c1-29-13-6-3-11(4-7-13)14(9-16(26)30-2)17-18(27)24-15-8-5-12(20(21,22)23)10-25(15)19(17)28/h3-8,10,14,27H,9H2,1-2H3
InChIKeyZTTVOSQRPTTZFB-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.12
Rot. Bonds5

About methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate

methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate (PubChem CID 135636591) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate
PubChem CID135636591
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Namemethyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)cc1)c1c(O)nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H17F3N2O5/c1-29-13-6-3-11(4-7-13)14(9-16(26)30-2)17-18(27)24-15-8-5-12(20(21,22)23)10-25(15)19(17)28/h3-8,10,14,27H,9H2,1-2H3
InChIKeyZTTVOSQRPTTZFB-UHFFFAOYSA-N
XLogP3.12
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US12473289, Example 1-81
CID 156409255
US12473289, Example 1-80
CID 156409379
3-[2-Hydroxy-4-oxo-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278100
3-[2-Hydroxy-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278103
3-[3-[3-(Difluoromethoxy)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278116
3-(2-Fluoro-3-methoxyphenyl)-2-hydroxy-1-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
CID 150716211
1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-oxo-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 172227430
2-hydroxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 172227431
Ethyl 2,7-dimethyl-5-(4-methoxyphenyl)-4-oxo-3,5-dihydro-4h-pyrano[2,3-d]pyrimidine-6-carboxylate
CID 14383570
Ethyl 2,7-dimethyl-5-(4-methoxyphenyl)-4-oxo-3-propargyl-3,5-dihydro-4h-pyrano[2,3-d]pyrimidine-6-carboxylate
CID 163203823
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(difluoromethoxy)phenyl]acetate
CID 45352578
4-(3-(Difluoromethoxy)phenyl)-3,4-dihydropyrano[2,3-d]pyrido[1,2-a]pyrimidine-2,5-dione
CID 75490796

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate (CID 135636591) is methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate is COC(=O)CC(c1ccc(OC)cc1)c1c(O)nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate?
The InChIKey is ZTTVOSQRPTTZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c1-29-13-6-3-11(4-7-13)14(9-16(26)30-2)17-18(27)24-15-8-5-12(20(21,22)23)10-25(15)19(17)28/h3-8,10,14,27H,9H2,1-2H3.
What are the key properties of methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate?
methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate has a molecular weight of 422.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 135636591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).