(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate

C20H17F3N2O3 — CID 166304119

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate
SMILESCc1ccc2nc(COC(=O)C(Cc3ccccc3)C(F)(F)F)cc(=O)n2c1
InChIInChI=1S/C20H17F3N2O3/c1-13-7-8-17-24-15(10-18(26)25(17)11-13)12-28-19(27)16(20(21,22)23)9-14-5-3-2-4-6-14/h2-8,10-11,16H,9,12H2,1H3
InChIKeyCUNILTXVMXZAAR-UHFFFAOYSA-N
MW390.36 g/mol
LogP3.47
Rot. Bonds5

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate (PubChem CID 166304119) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate
PubChem CID166304119
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate
SMILESCc1ccc2nc(COC(=O)C(Cc3ccccc3)C(F)(F)F)cc(=O)n2c1
InChIInChI=1S/C20H17F3N2O3/c1-13-7-8-17-24-15(10-18(26)25(17)11-13)12-28-19(27)16(20(21,22)23)9-14-5-3-2-4-6-14/h2-8,10-11,16H,9,12H2,1H3
InChIKeyCUNILTXVMXZAAR-UHFFFAOYSA-N
XLogP3.47
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate (CID 166304119) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate is Cc1ccc2nc(COC(=O)C(Cc3ccccc3)C(F)(F)F)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate?
The InChIKey is CUNILTXVMXZAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-13-7-8-17-24-15(10-18(26)25(17)11-13)12-28-19(27)16(20(21,22)23)9-14-5-3-2-4-6-14/h2-8,10-11,16H,9,12H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate has a molecular weight of 390.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate is sourced from PubChem (CID 166304119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).