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

C22H21ClN4O6 — CID 55354866

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc2nc(COC(=O)C(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C(C)C)cc(=O)n2c1
InChIInChI=1S/C22H21ClN4O6/c1-12(2)20(25-21(29)14-5-6-16(23)17(8-14)27(31)32)22(30)33-11-15-9-19(28)26-10-13(3)4-7-18(26)24-15/h4-10,12,20H,11H2,1-3H3,(H,25,29)
InChIKeyIMKNGKVTTDEVDF-UHFFFAOYSA-N
MW472.89 g/mol
LogP3.06
Rot. Bonds7

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

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55354866) has the molecular formula C22H21ClN4O6 and a molecular weight of 472.89 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55354866
Molecular FormulaC22H21ClN4O6
Molecular Weight472.89 g/mol
Exact Mass472.11
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc2nc(COC(=O)C(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C(C)C)cc(=O)n2c1
InChIInChI=1S/C22H21ClN4O6/c1-12(2)20(25-21(29)14-5-6-16(23)17(8-14)27(31)32)22(30)33-11-15-9-19(28)26-10-13(3)4-7-18(26)24-15/h4-10,12,20H,11H2,1-3H3,(H,25,29)
InChIKeyIMKNGKVTTDEVDF-UHFFFAOYSA-N
XLogP3.06
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 53.06
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 (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16565486
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 78723328
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
CID 55356961
(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 16961237
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8848505
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 16565505
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306833
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamido-3-hydroxypropanoate
CID 166186197
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55941573
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(4-chlorophenoxy)propanoate
CID 8520550
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (CID 55354866) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is Cc1ccc2nc(COC(=O)C(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C(C)C)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is IMKNGKVTTDEVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O6/c1-12(2)20(25-21(29)14-5-6-16(23)17(8-14)27(31)32)22(30)33-11-15-9-19(28)26-10-13(3)4-7-18(26)24-15/h4-10,12,20H,11H2,1-3H3,(H,25,29).
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 472.89 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55354866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).