diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate

C21H23ClN2O5 — CID 71823805

IUPACdiethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c(=O)n2c1N(Cc1ccccc1Cl)CCC2
InChIInChI=1S/C21H23ClN2O5/c1-3-28-20(26)15-12-16(21(27)29-4-2)19(25)24-11-7-10-23(18(15)24)13-14-8-5-6-9-17(14)22/h5-6,8-9,12H,3-4,7,10-11,13H2,1-2H3
InChIKeyFRMJQFQOWPRQIK-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.27
Rot. Bonds6

About diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate

diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate (PubChem CID 71823805) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate
PubChem CID71823805
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Namediethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c(=O)n2c1N(Cc1ccccc1Cl)CCC2
InChIInChI=1S/C21H23ClN2O5/c1-3-28-20(26)15-12-16(21(27)29-4-2)19(25)24-11-7-10-23(18(15)24)13-14-8-5-6-9-17(14)22/h5-6,8-9,12H,3-4,7,10-11,13H2,1-2H3
InChIKeyFRMJQFQOWPRQIK-UHFFFAOYSA-N
XLogP3.27
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate?
The IUPAC name of diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate (CID 71823805) is diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate.
What is the SMILES notation for diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate?
The canonical SMILES for diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)c(=O)n2c1N(Cc1ccccc1Cl)CCC2.
What is the InChIKey of diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate?
The InChIKey is FRMJQFQOWPRQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-3-28-20(26)15-12-16(21(27)29-4-2)19(25)24-11-7-10-23(18(15)24)13-14-8-5-6-9-17(14)22/h5-6,8-9,12H,3-4,7,10-11,13H2,1-2H3.
What are the key properties of diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate?
diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate has a molecular weight of 418.88 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate is sourced from PubChem (CID 71823805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).