(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

C22H20N4O4S — CID 46611502

IUPAC(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1ccn2c(=O)cc(COC(=O)c3cccnc3SCc3c(C)noc3C)nc2c1
InChIInChI=1S/C22H20N4O4S/c1-13-6-8-26-19(9-13)24-16(10-20(26)27)11-29-22(28)17-5-4-7-23-21(17)31-12-18-14(2)25-30-15(18)3/h4-10H,11-12H2,1-3H3
InChIKeyIJOSUJGWYBBCHX-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.65
Rot. Bonds6

About (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 46611502) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID46611502
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1ccn2c(=O)cc(COC(=O)c3cccnc3SCc3c(C)noc3C)nc2c1
InChIInChI=1S/C22H20N4O4S/c1-13-6-8-26-19(9-13)24-16(10-20(26)27)11-29-22(28)17-5-4-7-23-21(17)31-12-18-14(2)25-30-15(18)3/h4-10H,11-12H2,1-3H3
InChIKeyIJOSUJGWYBBCHX-UHFFFAOYSA-N
XLogP3.65
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8815152
(2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751944
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 4781705
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18089260
[2-(tert-butylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 18192501
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8536770
2-(2-chlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751566
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751139
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(methanesulfonamido)benzoate
CID 24530372
cyclohexyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 78802072
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751130

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (CID 46611502) is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1ccn2c(=O)cc(COC(=O)c3cccnc3SCc3c(C)noc3C)nc2c1.
What is the InChIKey of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is IJOSUJGWYBBCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-6-8-26-19(9-13)24-16(10-20(26)27)11-29-22(28)17-5-4-7-23-21(17)31-12-18-14(2)25-30-15(18)3/h4-10H,11-12H2,1-3H3.
What are the key properties of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 46611502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).