2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid

C24H31N3O3 — CID 142756022

IUPAC2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C2N=C(C(=O)O)C(C)(C)O2)cc1
InChIInChI=1S/C24H31N3O3/c1-13(2)11-18-17(12-25)20(16-9-7-14(3)8-10-16)19(15(4)26-18)22-27-21(23(28)29)24(5,6)30-22/h7-10,13,22H,11-12,25H2,1-6H3,(H,28,29)
InChIKeyMQZMCYDALLYECO-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.36
Rot. Bonds6

About 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid

2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid (PubChem CID 142756022) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid
PubChem CID142756022
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C2N=C(C(=O)O)C(C)(C)O2)cc1
InChIInChI=1S/C24H31N3O3/c1-13(2)11-18-17(12-25)20(16-9-7-14(3)8-10-16)19(15(4)26-18)22-27-21(23(28)29)24(5,6)30-22/h7-10,13,22H,11-12,25H2,1-6H3,(H,28,29)
InChIKeyMQZMCYDALLYECO-UHFFFAOYSA-N
XLogP4.36
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid (CID 142756022) is 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid is Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C2N=C(C(=O)O)C(C)(C)O2)cc1.
What is the InChIKey of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid?
The InChIKey is MQZMCYDALLYECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-13(2)11-18-17(12-25)20(16-9-7-14(3)8-10-16)19(15(4)26-18)22-27-21(23(28)29)24(5,6)30-22/h7-10,13,22H,11-12,25H2,1-6H3,(H,28,29).
What are the key properties of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid?
2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-5,5-dimethyl-2H-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 142756022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).