tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate

C28H23N3O6 — CID 167060658

IUPACtribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
SMILESNc1nc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C28H23N3O6/c29-28-30-23(26(33)36-17-20-12-6-2-7-13-20)22(25(32)35-16-19-10-4-1-5-11-19)24(31-28)27(34)37-18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H2,29,30,31)
InChIKeyDBTYJDQMOCWKBT-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.13
Rot. Bonds9

About tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate

tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate (PubChem CID 167060658) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate.

Molecular Properties

Compound Nametribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
PubChem CID167060658
Molecular FormulaC28H23N3O6
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Nametribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
SMILESNc1nc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C28H23N3O6/c29-28-30-23(26(33)36-17-20-12-6-2-7-13-20)22(25(32)35-16-19-10-4-1-5-11-19)24(31-28)27(34)37-18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H2,29,30,31)
InChIKeyDBTYJDQMOCWKBT-UHFFFAOYSA-N
XLogP4.13
TPSA130.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
benzyl benzoate
CID 2345
benzyl 3-phenylquinoxaline-2-carboxylate
CID 132508697
benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate
CID 86747625
benzyl 2-hydroxy-6-sulfanylbenzoate
CID 57290903
benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
CID 126639292
benzyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 145128484
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate
CID 134286326
dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate
CID 134270722

Frequently Asked Questions

What is the IUPAC name of tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate?
The IUPAC name of tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate (CID 167060658) is tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate.
What is the SMILES notation for tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate?
The canonical SMILES for tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate is Nc1nc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)n1.
What is the InChIKey of tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate?
The InChIKey is DBTYJDQMOCWKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6/c29-28-30-23(26(33)36-17-20-12-6-2-7-13-20)22(25(32)35-16-19-10-4-1-5-11-19)24(31-28)27(34)37-18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H2,29,30,31).
What are the key properties of tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate?
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate has a molecular weight of 497.51 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate is sourced from PubChem (CID 167060658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).