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

C22H15ClN4O5 — CID 46610956

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate
SMILESO=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15ClN4O5/c23-15-7-9-20-25-17(11-21(28)26(20)12-15)13-32-22(29)14-6-8-18(19(10-14)27(30)31)24-16-4-2-1-3-5-16/h1-12,24H,13H2
InChIKeyVBPXRPYXBYUBMQ-UHFFFAOYSA-N
MW450.84 g/mol
LogP4.36
Rot. Bonds6

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

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate (PubChem CID 46610956) has the molecular formula C22H15ClN4O5 and a molecular weight of 450.84 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate
PubChem CID46610956
Molecular FormulaC22H15ClN4O5
Molecular Weight450.84 g/mol
Exact Mass450.07
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate
SMILESO=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15ClN4O5/c23-15-7-9-20-25-17(11-21(28)26(20)12-15)13-32-22(29)14-6-8-18(19(10-14)27(30)31)24-16-4-2-1-3-5-16/h1-12,24H,13H2
InChIKeyVBPXRPYXBYUBMQ-UHFFFAOYSA-N
XLogP4.36
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.84
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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
(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 4-bromo-3-nitrobenzoate
CID 55356961
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55478912
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
CID 45352497
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(phenylcarbamoylamino)benzoate
CID 55505157
(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-(azepan-1-ylsulfonyl)benzoate
CID 43032422
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55354866
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate
CID 46818647
4-anilino-3-nitrobenzoic acid
CID 3824366

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate (CID 46610956) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate is O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate?
The InChIKey is VBPXRPYXBYUBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O5/c23-15-7-9-20-25-17(11-21(28)26(20)12-15)13-32-22(29)14-6-8-18(19(10-14)27(30)31)24-16-4-2-1-3-5-16/h1-12,24H,13H2.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate has a molecular weight of 450.84 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 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 4-anilino-3-nitrobenzoate is sourced from PubChem (CID 46610956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).