2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid

C13H21N3O2 — CID 115148837

IUPAC2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(NCC(C)(C)C(C)C)n1
InChIInChI=1S/C13H21N3O2/c1-8(2)13(4,5)7-15-11-10(12(17)18)6-14-9(3)16-11/h6,8H,7H2,1-5H3,(H,17,18)(H,14,15,16)
InChIKeyFIINFQDWCYSGHH-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.58
Rot. Bonds5

About 2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid

2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid (PubChem CID 115148837) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid
PubChem CID115148837
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(NCC(C)(C)C(C)C)n1
InChIInChI=1S/C13H21N3O2/c1-8(2)13(4,5)7-15-11-10(12(17)18)6-14-9(3)16-11/h6,8H,7H2,1-5H3,(H,17,18)(H,14,15,16)
InChIKeyFIINFQDWCYSGHH-UHFFFAOYSA-N
XLogP2.58
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-dimethylpropylamino)-2-methylpyrimidine-5-carboxylic acid
CID 115148776
4-[2-[cyclopropyl(methyl)amino]propylamino]-2-methylpyrimidine-5-carboxylic acid
CID 114214864
4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid
CID 115148779
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
2-methyl-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrimidine-5-carboxylic acid
CID 114214454
4-[2-(3-bromophenyl)ethylamino]-2-methylpyrimidine-5-carboxylic acid
CID 115148817
4-[(3,5-dimethylcyclohexyl)amino]-2-methylpyrimidine-5-carboxylic acid
CID 114214465
2-methyl-3-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid
CID 120701441
methyl 4-(2-cyclopentylethylamino)-2-methylpyrimidine-5-carboxylate
CID 114214129
2-(2-methylphenyl)-4-(2-methylpropylamino)pyrimidine-5-carboxylic acid
CID 82169183
2-[(2-hydroxy-2,4-dimethylpentyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 114093632
4-(ethylamino)-2-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 82169097

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid (CID 115148837) is 2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid is Cc1ncc(C(=O)O)c(NCC(C)(C)C(C)C)n1.
What is the InChIKey of 2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid?
The InChIKey is FIINFQDWCYSGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-8(2)13(4,5)7-15-11-10(12(17)18)6-14-9(3)16-11/h6,8H,7H2,1-5H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid?
2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 115148837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).