(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate

C20H17F3N2O4 — CID 166333328

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate
SMILESCc1ccc2nc(COC(=O)C(Cc3ccc(O)cc3)C(F)(F)F)cc(=O)n2c1
InChIInChI=1S/C20H17F3N2O4/c1-12-2-7-17-24-14(9-18(27)25(17)10-12)11-29-19(28)16(20(21,22)23)8-13-3-5-15(26)6-4-13/h2-7,9-10,16,26H,8,11H2,1H3
InChIKeyKIIPHDNZOMDPAK-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.17
Rot. Bonds5

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate (PubChem CID 166333328) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate
PubChem CID166333328
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate
SMILESCc1ccc2nc(COC(=O)C(Cc3ccc(O)cc3)C(F)(F)F)cc(=O)n2c1
InChIInChI=1S/C20H17F3N2O4/c1-12-2-7-17-24-14(9-18(27)25(17)10-12)11-29-19(28)16(20(21,22)23)8-13-3-5-15(26)6-4-13/h2-7,9-10,16,26H,8,11H2,1H3
InChIKeyKIIPHDNZOMDPAK-UHFFFAOYSA-N
XLogP3.17
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate (CID 166333328) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate is Cc1ccc2nc(COC(=O)C(Cc3ccc(O)cc3)C(F)(F)F)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate?
The InChIKey is KIIPHDNZOMDPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-12-2-7-17-24-14(9-18(27)25(17)10-12)11-29-19(28)16(20(21,22)23)8-13-3-5-15(26)6-4-13/h2-7,9-10,16,26H,8,11H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate has a molecular weight of 406.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoate is sourced from PubChem (CID 166333328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).