propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate

C22H25N3O8 — CID 110273630

IUPACpropan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate
SMILESC=CCN1C(=O)N(C(=O)CC(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C22H25N3O8/c1-6-10-23-14(4)19(21(28)33-13(2)3)20(15-8-7-9-16(11-15)25(30)31)24(22(23)29)17(26)12-18(27)32-5/h6-9,11,13,20H,1,10,12H2,2-5H3
InChIKeyPWSWQUZJFBBOAW-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.87
Rot. Bonds8

About propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate

propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate (PubChem CID 110273630) has the molecular formula C22H25N3O8 and a molecular weight of 459.46 g/mol. Its IUPAC name is propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate
PubChem CID110273630
Molecular FormulaC22H25N3O8
Molecular Weight459.46 g/mol
Exact Mass459.16
IUPAC Namepropan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate
SMILESC=CCN1C(=O)N(C(=O)CC(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C22H25N3O8/c1-6-10-23-14(4)19(21(28)33-13(2)3)20(15-8-7-9-16(11-15)25(30)31)24(22(23)29)17(26)12-18(27)32-5/h6-9,11,13,20H,1,10,12H2,2-5H3
InChIKeyPWSWQUZJFBBOAW-UHFFFAOYSA-N
XLogP2.87
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
propan-2-yl 6-methyl-3-(methylcarbamoyl)-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 14801732
propan-2-yl (4S)-3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 14801749
propan-2-yl (4R)-3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11371892
3-O-methyl 5-O-propan-2-yl (4R)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 71723314
propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 14801730
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
ethane;propan-2-yl 3-butyl-2-methoxy-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-5-carboxylate
CID 142994088
propan-2-yl 2-methoxy-4-methyl-6-(3-nitrophenyl)-3-prop-2-enyl-4H-pyrimidine-5-carboxylate
CID 57114289
3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;yttrium
CID 161228370

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate (CID 110273630) is propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate is C=CCN1C(=O)N(C(=O)CC(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C1C.
What is the InChIKey of propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate?
The InChIKey is PWSWQUZJFBBOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O8/c1-6-10-23-14(4)19(21(28)33-13(2)3)20(15-8-7-9-16(11-15)25(30)31)24(22(23)29)17(26)12-18(27)32-5/h6-9,11,13,20H,1,10,12H2,2-5H3.
What are the key properties of propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate?
propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3-methoxy-3-oxopropanoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1-prop-2-enyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110273630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).