5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid

C21H21N3O4 — CID 136509331

IUPAC5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(Cc2ncccc2-c2ccccc2)[nH]c1=O
InChIInChI=1S/C21H21N3O4/c1-2-3-12-28-19-18(21(26)27)23-17(24-20(19)25)13-16-15(10-7-11-22-16)14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyBJACEBUBRVKNLO-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.30
Rot. Bonds8

About 5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid

5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 136509331) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid
PubChem CID136509331
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(Cc2ncccc2-c2ccccc2)[nH]c1=O
InChIInChI=1S/C21H21N3O4/c1-2-3-12-28-19-18(21(26)27)23-17(24-20(19)25)13-16-15(10-7-11-22-16)14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyBJACEBUBRVKNLO-UHFFFAOYSA-N
XLogP3.30
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 136509305
3-phenyl-2-[(3-phenyl-2-pyridinyl)methyl]pyridine;platinum(2+)
CID 175810966
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
(3-phenyl-2-pyridinyl)methyl acetate
CID 10633060
3-(2-butoxyethoxy)pyridine-2-carboxylic acid
CID 54958022
3-(4-ethoxyphenyl)pyridine-2-carboxylic acid
CID 82085089
2-butoxypyridine;carbonic acid
CID 159061563
2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135892621
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
4-pentoxyisoquinoline-3-carboxylic acid
CID 174334672
3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 70836257

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid (CID 136509331) is 5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid is CCCCOc1c(C(=O)O)nc(Cc2ncccc2-c2ccccc2)[nH]c1=O.
What is the InChIKey of 5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is BJACEBUBRVKNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-3-12-28-19-18(21(26)27)23-17(24-20(19)25)13-16-15(10-7-11-22-16)14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid?
5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136509331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).