(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate

C20H16ClN5O3 — CID 8520416

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc2nc(COC(=O)c3nn(-c4cccc(Cl)c4)nc3C)cc(=O)n2c1
InChIInChI=1S/C20H16ClN5O3/c1-12-6-7-17-22-15(9-18(27)25(17)10-12)11-29-20(28)19-13(2)23-26(24-19)16-5-3-4-14(21)8-16/h3-10H,11H2,1-2H3
InChIKeyYAAFDHYIOLVPME-UHFFFAOYSA-N
MW409.83 g/mol
LogP2.90
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 8520416) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID8520416
Molecular FormulaC20H16ClN5O3
Molecular Weight409.83 g/mol
Exact Mass409.09
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc2nc(COC(=O)c3nn(-c4cccc(Cl)c4)nc3C)cc(=O)n2c1
InChIInChI=1S/C20H16ClN5O3/c1-12-6-7-17-22-15(9-18(27)25(17)10-12)11-29-20(28)19-13(2)23-26(24-19)16-5-3-4-14(21)8-16/h3-10H,11H2,1-2H3
InChIKeyYAAFDHYIOLVPME-UHFFFAOYSA-N
XLogP2.90
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate with MolForge

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dichlorobenzoate
CID 7679283
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-fluorobenzoate
CID 8663992
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)butanoate
CID 166333282
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-6-ethoxypyridine-2-carboxylate
CID 47072609
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7679547
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl pyridine-2-carboxylate
CID 7678760
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3,5-dichlorobenzoate
CID 7678735
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate
CID 166333235
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7681278
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 7681418
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 7542146

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate (CID 8520416) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate is Cc1ccc2nc(COC(=O)c3nn(-c4cccc(Cl)c4)nc3C)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is YAAFDHYIOLVPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3/c1-12-6-7-17-22-15(9-18(27)25(17)10-12)11-29-20(28)19-13(2)23-26(24-19)16-5-3-4-14(21)8-16/h3-10H,11H2,1-2H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 409.83 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 8520416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).