4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid

C15H16N2O2 — CID 116899759

IUPAC4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid
SMILESCc1ccc(C(C)C)cc1-c1ccnc(C(=O)O)n1
InChIInChI=1S/C15H16N2O2/c1-9(2)11-5-4-10(3)12(8-11)13-6-7-16-14(17-13)15(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyHNKBZDPIGAXBCZ-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.27
Rot. Bonds3

About 4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid

4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid (PubChem CID 116899759) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid
PubChem CID116899759
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid
SMILESCc1ccc(C(C)C)cc1-c1ccnc(C(=O)O)n1
InChIInChI=1S/C15H16N2O2/c1-9(2)11-5-4-10(3)12(8-11)13-6-7-16-14(17-13)15(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyHNKBZDPIGAXBCZ-UHFFFAOYSA-N
XLogP3.27
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid (CID 116899759) is 4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid is Cc1ccc(C(C)C)cc1-c1ccnc(C(=O)O)n1.
What is the InChIKey of 4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid?
The InChIKey is HNKBZDPIGAXBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-9(2)11-5-4-10(3)12(8-11)13-6-7-16-14(17-13)15(18)19/h4-9H,1-3H3,(H,18,19).
What are the key properties of 4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid?
4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid has a molecular weight of 256.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-propan-2-ylphenyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 116899759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).