tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate

C20H24Cl2N2O4 — CID 136509332

IUPACtert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCOc1c(C(=O)OC(C)(C)C)nc(Cc2cccc(Cl)c2Cl)[nH]c1=O
InChIInChI=1S/C20H24Cl2N2O4/c1-5-6-10-27-17-16(19(26)28-20(2,3)4)23-14(24-18(17)25)11-12-8-7-9-13(21)15(12)22/h7-9H,5-6,10-11H2,1-4H3,(H,23,24,25)
InChIKeyFPFIJEFBXMFTKW-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.80
Rot. Bonds7

About tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate

tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 136509332) has the molecular formula C20H24Cl2N2O4 and a molecular weight of 427.33 g/mol. Its IUPAC name is tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID136509332
Molecular FormulaC20H24Cl2N2O4
Molecular Weight427.33 g/mol
Exact Mass426.11
IUPAC Nametert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCOc1c(C(=O)OC(C)(C)C)nc(Cc2cccc(Cl)c2Cl)[nH]c1=O
InChIInChI=1S/C20H24Cl2N2O4/c1-5-6-10-27-17-16(19(26)28-20(2,3)4)23-14(24-18(17)25)11-12-8-7-9-13(21)15(12)22/h7-9H,5-6,10-11H2,1-4H3,(H,23,24,25)
InChIKeyFPFIJEFBXMFTKW-UHFFFAOYSA-N
XLogP4.80
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-Dichlorobenzyl)-5,6-Dihydroxypyrimidine-4-Carboxylic Acid
CID 135566479
methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 135928512
methyl 2-[(2,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 168279151
methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 141295068
5-(Benzyloxy)-2-(2,6-dichlorobenzyl)-6-oxo-3,6-dihydro-pyrimidine-4-carboxylic acid tert-butyl ester
CID 136348535
5-Benzyloxy-2-(2,3-dichlorobenzyl)-6-hydroxypyrimidine-4-carboxylic acid tert-butyl ester
CID 136348542
5-Benzyloxy-2-(2,3-dichlorobenzyl)-6-hydroxypyrimidine-4-carboxylic acid
CID 136348543
tert-Butyl 5-(benzyloxy)-2-((1-(3,4-dichlorophenyl)cyclopentyl)methyl)-6-hydroxypyrimidine-4-carboxylate
CID 136348649
tert-butyl 5-butoxy-2-[[2-(2-chlorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 136493883
tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 136509203
5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide
CID 136509316
5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136509348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate (CID 136509332) is tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate is CCCCOc1c(C(=O)OC(C)(C)C)nc(Cc2cccc(Cl)c2Cl)[nH]c1=O.
What is the InChIKey of tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is FPFIJEFBXMFTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4/c1-5-6-10-27-17-16(19(26)28-20(2,3)4)23-14(24-18(17)25)11-12-8-7-9-13(21)15(12)22/h7-9H,5-6,10-11H2,1-4H3,(H,23,24,25).
What are the key properties of tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate?
tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 427.33 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136509332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).