2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate

C14H14N3O2- — CID 4113234

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate
SMILESCc1ccc(Nc2nc(C)cc(C)n2)c(C(=O)[O-])c1
InChIInChI=1S/C14H15N3O2/c1-8-4-5-12(11(6-8)13(18)19)17-14-15-9(2)7-10(3)16-14/h4-7H,1-3H3,(H,18,19)(H,15,16,17)/p-1
InChIKeyIYARHORIXYQXHL-UHFFFAOYSA-M
MW256.28 g/mol
LogP1.51
Rot. Bonds3

About 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate

2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate (PubChem CID 4113234) has the molecular formula C14H14N3O2- and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate
PubChem CID4113234
Molecular FormulaC14H14N3O2-
Molecular Weight256.28 g/mol
Exact Mass256.11
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate
SMILESCc1ccc(Nc2nc(C)cc(C)n2)c(C(=O)[O-])c1
InChIInChI=1S/C14H15N3O2/c1-8-4-5-12(11(6-8)13(18)19)17-14-15-9(2)7-10(3)16-14/h4-7H,1-3H3,(H,18,19)(H,15,16,17)/p-1
InChIKeyIYARHORIXYQXHL-UHFFFAOYSA-M
XLogP1.51
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 2-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-5-methylbenzoate
CID 139615019
2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylthiobenzaldehyde
CID 22943304
5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate
CID 9150492
N-tert-butyl-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109332746
dipotassium;4-methylphthalate
CID 140576906
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxybenzoate
CID 108778455
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
N-(4,6-dimethylpyrimidin-2-yl)-4,6-dimethylpyrimidin-2-amine
CID 155453170
N-(4-acetamidophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100779489
methyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]-3-hydroxybenzoate
CID 108778109
N-cyclopropyl-2-(2,4-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109319930
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100779345

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate (CID 4113234) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate is Cc1ccc(Nc2nc(C)cc(C)n2)c(C(=O)[O-])c1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate?
The InChIKey is IYARHORIXYQXHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N3O2/c1-8-4-5-12(11(6-8)13(18)19)17-14-15-9(2)7-10(3)16-14/h4-7H,1-3H3,(H,18,19)(H,15,16,17)/p-1.
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate?
2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate has a molecular weight of 256.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate is sourced from PubChem (CID 4113234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).