4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid

C14H15N3O2 — CID 115148987

IUPAC4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid
SMILESCc1ccccc1CCNc1ncncc1C(=O)O
InChIInChI=1S/C14H15N3O2/c1-10-4-2-3-5-11(10)6-7-16-13-12(14(18)19)8-15-9-17-13/h2-5,8-9H,6-7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyRLUDSMADVQAQQQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.14
Rot. Bonds5

About 4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid

4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid (PubChem CID 115148987) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid
PubChem CID115148987
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid
SMILESCc1ccccc1CCNc1ncncc1C(=O)O
InChIInChI=1S/C14H15N3O2/c1-10-4-2-3-5-11(10)6-7-16-13-12(14(18)19)8-15-9-17-13/h2-5,8-9H,6-7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyRLUDSMADVQAQQQ-UHFFFAOYSA-N
XLogP2.14
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid (CID 115148987) is 4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid is Cc1ccccc1CCNc1ncncc1C(=O)O.
What is the InChIKey of 4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid?
The InChIKey is RLUDSMADVQAQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10-4-2-3-5-11(10)6-7-16-13-12(14(18)19)8-15-9-17-13/h2-5,8-9H,6-7H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid?
4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 115148987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).