2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid

C16H19N3O2 — CID 82169183

IUPAC2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid
SMILESCc1ccccc1-c1ncc(C(=O)O)c(NCC(C)C)n1
InChIInChI=1S/C16H19N3O2/c1-10(2)8-17-15-13(16(20)21)9-18-14(19-15)12-7-5-4-6-11(12)3/h4-7,9-10H,8H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyYYWSOIDGVLVEJS-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.22
Rot. Bonds5

About 2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid

2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid (PubChem CID 82169183) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid
PubChem CID82169183
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid
SMILESCc1ccccc1-c1ncc(C(=O)O)c(NCC(C)C)n1
InChIInChI=1S/C16H19N3O2/c1-10(2)8-17-15-13(16(20)21)9-18-14(19-15)12-7-5-4-6-11(12)3/h4-7,9-10H,8H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyYYWSOIDGVLVEJS-UHFFFAOYSA-N
XLogP3.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid (CID 82169183) is 2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid is Cc1ccccc1-c1ncc(C(=O)O)c(NCC(C)C)n1.
What is the InChIKey of 2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid?
The InChIKey is YYWSOIDGVLVEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10(2)8-17-15-13(16(20)21)9-18-14(19-15)12-7-5-4-6-11(12)3/h4-7,9-10H,8H2,1-3H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid?
2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82169183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).