4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid

C14H15N3O2 — CID 115148925

IUPAC4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid
SMILESCc1ccc(C)c(CNc2ncncc2C(=O)O)c1
InChIInChI=1S/C14H15N3O2/c1-9-3-4-10(2)11(5-9)6-16-13-12(14(18)19)7-15-8-17-13/h3-5,7-8H,6H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyWWKLSTNQSGPLFA-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.40
Rot. Bonds4

About 4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid

4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid (PubChem CID 115148925) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid
PubChem CID115148925
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid
SMILESCc1ccc(C)c(CNc2ncncc2C(=O)O)c1
InChIInChI=1S/C14H15N3O2/c1-9-3-4-10(2)11(5-9)6-16-13-12(14(18)19)7-15-8-17-13/h3-5,7-8H,6H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyWWKLSTNQSGPLFA-UHFFFAOYSA-N
XLogP2.40
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carboxylic acid
CID 115148987
4-(2-methylpropylamino)pyrimidine-5-carboxylic acid
CID 28905979
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 72899482
4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid
CID 114214618
4-(hydroxyamino)pyrimidine-5-carboxylic acid
CID 127018723
4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 72891695
4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid
CID 115148840
4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973740
4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid
CID 114214452
4-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrimidine-5-carboxylic acid
CID 114214734
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid
CID 114214902

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid (CID 115148925) is 4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid is Cc1ccc(C)c(CNc2ncncc2C(=O)O)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is WWKLSTNQSGPLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-3-4-10(2)11(5-9)6-16-13-12(14(18)19)7-15-8-17-13/h3-5,7-8H,6H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid?
4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 115148925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).