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

C21H25ClN2O4 — CID 136509293

IUPAC5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(CC2(c3ccc(Cl)cc3)CCCC2)[nH]c1=O
InChIInChI=1S/C21H25ClN2O4/c1-2-3-12-28-18-17(20(26)27)23-16(24-19(18)25)13-21(10-4-5-11-21)14-6-8-15(22)9-7-14/h6-9H,2-5,10-13H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyDCSXVZRGPXPSSK-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.35
Rot. Bonds8

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

5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 136509293) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID136509293
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(CC2(c3ccc(Cl)cc3)CCCC2)[nH]c1=O
InChIInChI=1S/C21H25ClN2O4/c1-2-3-12-28-18-17(20(26)27)23-16(24-19(18)25)13-21(10-4-5-11-21)14-6-8-15(22)9-7-14/h6-9H,2-5,10-13H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyDCSXVZRGPXPSSK-UHFFFAOYSA-N
XLogP4.35
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.35
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

2-[(4-Chlorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 137314859
methyl 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 141295068
2-(4-Chlorophenyl)-6-hydroxy-5-methoxy-pyrimidine-4-carboxylic acid
CID 135435180
5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide
CID 136509292
5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid
CID 136509408
2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136509419
5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid
CID 136509425
5-Benzyloxy-2-[1-(4-chlorophenyl)-cyclopentylmethyl]-6-hydroxypyrimidine-4-carboxylic acid tert-butyl ester
CID 136348515
5-Benzyloxy-2-[1-(4-chlorophenyl)-cyclopentylmethyl]-6-hydroxypyrimidine-4-carboxylic acid
CID 136348517
5-Benzyloxy-2-[1-(2,5-dichlorophenyl)-cyclopentylmethyl]-6-hydroxypyrimidine-4-carboxylic acid
CID 136348555
5-(Benzyloxy)-2-((1-(3,4-dichlorophenyl)cyclopentyl)methyl)-6-hydroxypyrimidine-4-carboxylic acid
CID 136348650
Tert-butyl 5-(benzyloxy)-2-((1-(3-chlorophenyl)cyclopentyl)methyl)-6-hydroxypyrimidine-4-carboxylate
CID 136348653

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 136509293) is 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is CCCCOc1c(C(=O)O)nc(CC2(c3ccc(Cl)cc3)CCCC2)[nH]c1=O.
What is the InChIKey of 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is DCSXVZRGPXPSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-2-3-12-28-18-17(20(26)27)23-16(24-19(18)25)13-21(10-4-5-11-21)14-6-8-15(22)9-7-14/h6-9H,2-5,10-13H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 404.89 g/mol, XLogP of 4.35, 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-(4-chlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136509293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).