(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate

C16H11Cl2N3O3 — CID 18102747

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C16H11Cl2N3O3/c17-9-4-5-13-20-10(6-14(22)21(13)7-9)8-24-16(23)11-2-1-3-12(18)15(11)19/h1-7H,8,19H2
InChIKeyQOHIAMLPQSEFPG-UHFFFAOYSA-N
MW364.19 g/mol
LogP2.94
Rot. Bonds3

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate (PubChem CID 18102747) has the molecular formula C16H11Cl2N3O3 and a molecular weight of 364.19 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
PubChem CID18102747
Molecular FormulaC16H11Cl2N3O3
Molecular Weight364.19 g/mol
Exact Mass363.02
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C16H11Cl2N3O3/c17-9-4-5-13-20-10(6-14(22)21(13)7-9)8-24-16(23)11-2-1-3-12(18)15(11)19/h1-7H,8,19H2
InChIKeyQOHIAMLPQSEFPG-UHFFFAOYSA-N
XLogP2.94
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(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 2-methylsulfanylbenzoate
CID 18199830
(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-amino-3,5-dichlorobenzoate
CID 7678735
(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 3-fluorobenzoate
CID 18199866
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dichlorobenzoate
CID 7679283
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-nitrobenzoate
CID 18199873
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 42921326
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 46610857
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7679547
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
CID 18203514

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate (CID 18102747) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate is Nc1c(Cl)cccc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate?
The InChIKey is QOHIAMLPQSEFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3/c17-9-4-5-13-20-10(6-14(22)21(13)7-9)8-24-16(23)11-2-1-3-12(18)15(11)19/h1-7H,8,19H2.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate has a molecular weight of 364.19 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate is sourced from PubChem (CID 18102747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).