4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid

C19H22N6O3 — CID 177372085

IUPAC4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid
SMILESCc1cn(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)c(=O)nc1N
InChIInChI=1S/C19H22N6O3/c1-13-10-24(19(28)21-17(13)20)11-16-12-25(23-22-16)9-3-2-4-14-5-7-15(8-6-14)18(26)27/h5-8,10,12H,2-4,9,11H2,1H3,(H,26,27)(H2,20,21,28)
InChIKeyBESDVXOCSMOARP-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.49
Rot. Bonds8

About 4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid

4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid (PubChem CID 177372085) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid
PubChem CID177372085
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid
SMILESCc1cn(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)c(=O)nc1N
InChIInChI=1S/C19H22N6O3/c1-13-10-24(19(28)21-17(13)20)11-16-12-25(23-22-16)9-3-2-4-14-5-7-15(8-6-14)18(26)27/h5-8,10,12H,2-4,9,11H2,1H3,(H,26,27)(H2,20,21,28)
InChIKeyBESDVXOCSMOARP-UHFFFAOYSA-N
XLogP1.49
TPSA128.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid
CID 177372086
7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide
CID 141482853
ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate
CID 177372056
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid
CID 90468355
[1-(3-phenylpropyl)triazol-4-yl]methanol
CID 62401838
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-(3-chloropropyl)-1-(4-phenylbutyl)triazole
CID 114334578
4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid
CID 175182719
4-butylbenzoic acid;zinc
CID 175174767
3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
CID 107460770

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid?
The IUPAC name of 4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid (CID 177372085) is 4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid?
The canonical SMILES for 4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid is Cc1cn(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)c(=O)nc1N.
What is the InChIKey of 4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid?
The InChIKey is BESDVXOCSMOARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-13-10-24(19(28)21-17(13)20)11-16-12-25(23-22-16)9-3-2-4-14-5-7-15(8-6-14)18(26)27/h5-8,10,12H,2-4,9,11H2,1H3,(H,26,27)(H2,20,21,28).
What are the key properties of 4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid?
4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid is sourced from PubChem (CID 177372085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).