2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid

C29H29N3O3 — CID 67155802

IUPAC2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid
SMILESCc1nc(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cn2)nc(C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C29H29N3O3/c1-19-27(35-18-20-8-6-5-7-9-20)26(28(33)34)32-25(31-19)16-24-15-12-22(17-30-24)21-10-13-23(14-11-21)29(2,3)4/h5-15,17H,16,18H2,1-4H3,(H,33,34)
InChIKeyWENWUZGZHWRSSV-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.01
Rot. Bonds7

About 2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid

2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid (PubChem CID 67155802) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid
PubChem CID67155802
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid
SMILESCc1nc(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cn2)nc(C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C29H29N3O3/c1-19-27(35-18-20-8-6-5-7-9-20)26(28(33)34)32-25(31-19)16-24-15-12-22(17-30-24)21-10-13-23(14-11-21)29(2,3)4/h5-15,17H,16,18H2,1-4H3,(H,33,34)
InChIKeyWENWUZGZHWRSSV-UHFFFAOYSA-N
XLogP6.01
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid (CID 67155802) is 2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid is Cc1nc(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cn2)nc(C(=O)O)c1OCc1ccccc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid?
The InChIKey is WENWUZGZHWRSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-19-27(35-18-20-8-6-5-7-9-20)26(28(33)34)32-25(31-19)16-24-15-12-22(17-30-24)21-10-13-23(14-11-21)29(2,3)4/h5-15,17H,16,18H2,1-4H3,(H,33,34).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid?
2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 67155802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).