tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate

C25H33BrN2O4 — CID 136509346

IUPACtert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCOc1c(C(=O)OC(C)(C)C)nc(CC2(c3ccc(Br)cc3)CCCC2)[nH]c1=O
InChIInChI=1S/C25H33BrN2O4/c1-5-6-15-31-21-20(23(30)32-24(2,3)4)27-19(28-22(21)29)16-25(13-7-8-14-25)17-9-11-18(26)12-10-17/h9-12H,5-8,13-16H2,1-4H3,(H,27,28,29)
InChIKeyLDRUEOPZUGIVMH-UHFFFAOYSA-N
MW505.45 g/mol
LogP5.72
Rot. Bonds8

About tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate

tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 136509346) has the molecular formula C25H33BrN2O4 and a molecular weight of 505.45 g/mol. Its IUPAC name is tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID136509346
Molecular FormulaC25H33BrN2O4
Molecular Weight505.45 g/mol
Exact Mass504.16
IUPAC Nametert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCOc1c(C(=O)OC(C)(C)C)nc(CC2(c3ccc(Br)cc3)CCCC2)[nH]c1=O
InChIInChI=1S/C25H33BrN2O4/c1-5-6-15-31-21-20(23(30)32-24(2,3)4)27-19(28-22(21)29)16-25(13-7-8-14-25)17-9-11-18(26)12-10-17/h9-12H,5-8,13-16H2,1-4H3,(H,27,28,29)
InChIKeyLDRUEOPZUGIVMH-UHFFFAOYSA-N
XLogP5.72
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 136509415
5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136509423
5-butoxy-2-[[1-(2,5-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136509357
tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 136509305
5-butoxy-N-cyclopropyl-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136509373
tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137150323
tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate
CID 156501542
tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137069087
tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate
CID 60587048
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
1-(1-hexylcyclohexyl)-4-pentoxybenzene
CID 70489126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 136509346) is tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate is CCCCOc1c(C(=O)OC(C)(C)C)nc(CC2(c3ccc(Br)cc3)CCCC2)[nH]c1=O.
What is the InChIKey of tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is LDRUEOPZUGIVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O4/c1-5-6-15-31-21-20(23(30)32-24(2,3)4)27-19(28-22(21)29)16-25(13-7-8-14-25)17-9-11-18(26)12-10-17/h9-12H,5-8,13-16H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate?
tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 505.45 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136509346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).