5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

C21H24Cl2N2O4 — CID 136509423

IUPAC5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(CC2(c3ccc(Cl)c(Cl)c3)CCCC2)[nH]c1=O
InChIInChI=1S/C21H24Cl2N2O4/c1-2-3-10-29-18-17(20(27)28)24-16(25-19(18)26)12-21(8-4-5-9-21)13-6-7-14(22)15(23)11-13/h6-7,11H,2-5,8-10,12H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyCKCJPBZYNYICHA-UHFFFAOYSA-N
MW439.34 g/mol
LogP5.01
Rot. Bonds8

About 5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 136509423) has the molecular formula C21H24Cl2N2O4 and a molecular weight of 439.34 g/mol. Its IUPAC name is 5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID136509423
Molecular FormulaC21H24Cl2N2O4
Molecular Weight439.34 g/mol
Exact Mass438.11
IUPAC Name5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(CC2(c3ccc(Cl)c(Cl)c3)CCCC2)[nH]c1=O
InChIInChI=1S/C21H24Cl2N2O4/c1-2-3-10-29-18-17(20(27)28)24-16(25-19(18)26)12-21(8-4-5-9-21)13-6-7-14(22)15(23)11-13/h6-7,11H,2-5,8-10,12H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyCKCJPBZYNYICHA-UHFFFAOYSA-N
XLogP5.01
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-butoxy-2-[[1-(2,5-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136509357
tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 136509346
tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 136509415
9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 90275047
5-butoxy-N-cyclopropyl-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136509373
5-butoxy-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-N-(oxetan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136509394
5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid
CID 136509331
[1-(3,4-dichlorophenyl)cyclobutyl]methyl-pentylazanium
CID 144796627
N-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]propan-1-amine
CID 63511575
2-[(1-naphthalen-2-ylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidin-6-one
CID 141405043
N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine
CID 123183456
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 136509423) is 5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is CCCCOc1c(C(=O)O)nc(CC2(c3ccc(Cl)c(Cl)c3)CCCC2)[nH]c1=O.
What is the InChIKey of 5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is CKCJPBZYNYICHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O4/c1-2-3-10-29-18-17(20(27)28)24-16(25-19(18)26)12-21(8-4-5-9-21)13-6-7-14(22)15(23)11-13/h6-7,11H,2-5,8-10,12H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 439.34 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136509423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).