4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid

C13H21N3O2 — CID 115148828

IUPAC4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(N(C)CCC(C)(C)C)n1
InChIInChI=1S/C13H21N3O2/c1-9-14-8-10(12(17)18)11(15-9)16(5)7-6-13(2,3)4/h8H,6-7H2,1-5H3,(H,17,18)
InChIKeyIGOXKRIRPCLLFZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.36
Rot. Bonds4

About 4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid

4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid (PubChem CID 115148828) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid
PubChem CID115148828
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(N(C)CCC(C)(C)C)n1
InChIInChI=1S/C13H21N3O2/c1-9-14-8-10(12(17)18)11(15-9)16(5)7-6-13(2,3)4/h8H,6-7H2,1-5H3,(H,17,18)
InChIKeyIGOXKRIRPCLLFZ-UHFFFAOYSA-N
XLogP2.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-hydroxyethoxy)ethyl-methylamino]-2-methylpyrimidine-5-carboxylic acid
CID 114243147
4-[butyl(methyl)amino]-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 112518865
4-[cyclobutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid
CID 115148774
4-(2,2-dimethylpropylamino)-2-methylpyrimidine-5-carboxylic acid
CID 115148776
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214651
4-[cyclopentyl(2-hydroxyethyl)amino]-2-methylpyrimidine-5-carboxylic acid
CID 114214262
4-methyl-2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-5-carboxylic acid
CID 83181767
4-(dimethylamino)-2-methylpyrimidine-5-carboxamide
CID 23423588
2-methyl-4-(2,2,3-trimethylbutylamino)pyrimidine-5-carboxylic acid
CID 115148837
6-methyl-2-[methyl(propyl)amino]pyridine-3-carboxylic acid
CID 62701479
4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid
CID 114214988

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid (CID 115148828) is 4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid is Cc1ncc(C(=O)O)c(N(C)CCC(C)(C)C)n1.
What is the InChIKey of 4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is IGOXKRIRPCLLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-14-8-10(12(17)18)11(15-9)16(5)7-6-13(2,3)4/h8H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid?
4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethylbutyl(methyl)amino]-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 115148828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).