2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23N3O5 — CID 2857535

IUPAC2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O5/c1-4-12(5-2)10-26-17(22)15-11(3)19-18(23)20-16(15)13-7-6-8-14(9-13)21(24)25/h6-9,12,16H,4-5,10H2,1-3H3,(H2,19,20,23)
InChIKeyBGPCIRDMRGOZTC-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.20
Rot. Bonds7

About 2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2857535) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2857535
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O5/c1-4-12(5-2)10-26-17(22)15-11(3)19-18(23)20-16(15)13-7-6-8-14(9-13)21(24)25/h6-9,12,16H,4-5,10H2,1-3H3,(H2,19,20,23)
InChIKeyBGPCIRDMRGOZTC-UHFFFAOYSA-N
XLogP3.20
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2857535) is 2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BGPCIRDMRGOZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-4-12(5-2)10-26-17(22)15-11(3)19-18(23)20-16(15)13-7-6-8-14(9-13)21(24)25/h6-9,12,16H,4-5,10H2,1-3H3,(H2,19,20,23).
What are the key properties of 2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2857535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).