propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C23H24N4O6 — CID 14801736

IUPACpropan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(=O)NCc2ccccc2)C(=O)N1
InChIInChI=1S/C23H24N4O6/c1-14(2)33-21(28)19-15(3)25-23(30)26(22(29)24-13-16-8-5-4-6-9-16)20(19)17-10-7-11-18(12-17)27(31)32/h4-12,14,20H,13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyYIOFPEQCJMBGBV-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.80
Rot. Bonds6

About propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14801736) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14801736
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Namepropan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(=O)NCc2ccccc2)C(=O)N1
InChIInChI=1S/C23H24N4O6/c1-14(2)33-21(28)19-15(3)25-23(30)26(22(29)24-13-16-8-5-4-6-9-16)20(19)17-10-7-11-18(12-17)27(31)32/h4-12,14,20H,13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyYIOFPEQCJMBGBV-UHFFFAOYSA-N
XLogP3.80
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 14801736) is propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(=O)NCc2ccccc2)C(=O)N1.
What is the InChIKey of propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is YIOFPEQCJMBGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6/c1-14(2)33-21(28)19-15(3)25-23(30)26(22(29)24-13-16-8-5-4-6-9-16)20(19)17-10-7-11-18(12-17)27(31)32/h4-12,14,20H,13H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(benzylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14801736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).