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

C21H17Cl2N5O3 — CID 166333235

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2N5O3/c1-2-4-17-20(25-26-28(17)16-6-3-5-13(22)9-16)21(30)31-12-15-10-19(29)27-11-14(23)7-8-18(27)24-15/h3,5-11H,2,4,12H2,1H3
InChIKeyYKCRNOZUQFZYTK-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.89
Rot. Bonds6

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

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate (PubChem CID 166333235) has the molecular formula C21H17Cl2N5O3 and a molecular weight of 458.31 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate
PubChem CID166333235
Molecular FormulaC21H17Cl2N5O3
Molecular Weight458.31 g/mol
Exact Mass457.07
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2N5O3/c1-2-4-17-20(25-26-28(17)16-6-3-5-13(22)9-16)21(30)31-12-15-10-19(29)27-11-14(23)7-8-18(27)24-15/h3,5-11H,2,4,12H2,1H3
InChIKeyYKCRNOZUQFZYTK-UHFFFAOYSA-N
XLogP3.89
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 8520416
(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 3-fluorobenzoate
CID 18199866
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18203381
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethoxybenzoate
CID 18199867
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 46610857
(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 4-methylsulfanylbenzoate
CID 18203514
(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-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 18231505

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate (CID 166333235) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)nnn1-c1cccc(Cl)c1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate?
The InChIKey is YKCRNOZUQFZYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O3/c1-2-4-17-20(25-26-28(17)16-6-3-5-13(22)9-16)21(30)31-12-15-10-19(29)27-11-14(23)7-8-18(27)24-15/h3,5-11H,2,4,12H2,1H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate has a molecular weight of 458.31 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3-chlorophenyl)-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 166333235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).