(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

C21H16ClN3O3S — CID 18231505

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)cs2)cc1
InChIInChI=1S/C21H16ClN3O3S/c1-2-13-3-5-14(6-4-13)20-24-17(12-29-20)21(27)28-11-16-9-19(26)25-10-15(22)7-8-18(25)23-16/h3-10,12H,2,11H2,1H3
InChIKeyJSBAQWVOJDVMLQ-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.39
Rot. Bonds5

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 18231505) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID18231505
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)cs2)cc1
InChIInChI=1S/C21H16ClN3O3S/c1-2-13-3-5-14(6-4-13)20-24-17(12-29-20)21(27)28-11-16-9-19(26)25-10-15(22)7-8-18(25)23-16/h3-10,12H,2,11H2,1H3
InChIKeyJSBAQWVOJDVMLQ-UHFFFAOYSA-N
XLogP4.39
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethoxybenzoate
CID 18199867
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55425838
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
CID 18203514
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 18199866
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 46827729
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
CID 18102747
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 18199863
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-methylphenyl)propanoate
CID 166191008
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18203381

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (CID 18231505) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is CCc1ccc(-c2nc(C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)cs2)cc1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is JSBAQWVOJDVMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-2-13-3-5-14(6-4-13)20-24-17(12-29-20)21(27)28-11-16-9-19(26)25-10-15(22)7-8-18(25)23-16/h3-10,12H,2,11H2,1H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 425.90 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 18231505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).