(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

C24H12ClN3O7 — CID 55478912

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)OCc1cc(=O)n3cc(Cl)ccc3n1)c2[N+](=O)[O-]
InChIInChI=1S/C24H12ClN3O7/c25-12-5-8-18-26-13(9-19(29)27(18)10-12)11-35-24(32)17-7-6-16-20(21(17)28(33)34)23(31)15-4-2-1-3-14(15)22(16)30/h1-10H,11H2
InChIKeyJQPYISJVAKACSB-UHFFFAOYSA-N
MW489.83 g/mol
LogP3.39
Rot. Bonds4

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 55478912) has the molecular formula C24H12ClN3O7 and a molecular weight of 489.83 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID55478912
Molecular FormulaC24H12ClN3O7
Molecular Weight489.83 g/mol
Exact Mass489.04
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)OCc1cc(=O)n3cc(Cl)ccc3n1)c2[N+](=O)[O-]
InChIInChI=1S/C24H12ClN3O7/c25-12-5-8-18-26-13(9-19(29)27(18)10-12)11-35-24(32)17-7-6-16-20(21(17)28(33)34)23(31)15-4-2-1-3-14(15)22(16)30/h1-10H,11H2
InChIKeyJQPYISJVAKACSB-UHFFFAOYSA-N
XLogP3.39
TPSA137.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.83
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-nitrobenzoate
CID 18199873
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313384
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55390026
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
CID 45352497
(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 4-chlorobenzoate
CID 18199886
(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 4-anilino-3-nitrobenzoate
CID 46610956
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18203381
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 42921326

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 55478912) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is O=C1c2ccccc2C(=O)c2c1ccc(C(=O)OCc1cc(=O)n3cc(Cl)ccc3n1)c2[N+](=O)[O-].
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is JQPYISJVAKACSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12ClN3O7/c25-12-5-8-18-26-13(9-19(29)27(18)10-12)11-35-24(32)17-7-6-16-20(21(17)28(33)34)23(31)15-4-2-1-3-14(15)22(16)30/h1-10H,11H2.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 489.83 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 55478912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).