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

C15H17N3O2 — CID 83181873

IUPAC4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid
SMILESCc1nc(Nc2ccc(C(C)C)cc2)ncc1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-9(2)11-4-6-12(7-5-11)18-15-16-8-13(14(19)20)10(3)17-15/h4-9H,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyZSFCAOQKYCILKT-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.35
Rot. Bonds4

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

4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid (PubChem CID 83181873) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid
PubChem CID83181873
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid
SMILESCc1nc(Nc2ccc(C(C)C)cc2)ncc1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-9(2)11-4-6-12(7-5-11)18-15-16-8-13(14(19)20)10(3)17-15/h4-9H,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyZSFCAOQKYCILKT-UHFFFAOYSA-N
XLogP3.35
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid (CID 83181873) is 4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid is Cc1nc(Nc2ccc(C(C)C)cc2)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid?
The InChIKey is ZSFCAOQKYCILKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-9(2)11-4-6-12(7-5-11)18-15-16-8-13(14(19)20)10(3)17-15/h4-9H,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid?
4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 83181873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).