5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate

C14H11N3O4-2 — CID 9150492

IUPAC5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate
SMILESCc1cc(C)nc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)n1
InChIInChI=1S/C14H13N3O4/c1-7-3-8(2)16-14(15-7)17-11-5-9(12(18)19)4-10(6-11)13(20)21/h3-6H,1-2H3,(H,18,19)(H,20,21)(H,15,16,17)/p-2
InChIKeyKTWCNQKHXNEJOG-UHFFFAOYSA-L
MW285.26 g/mol
LogP-0.44
Rot. Bonds4

About 5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate

5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate (PubChem CID 9150492) has the molecular formula C14H11N3O4-2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate
PubChem CID9150492
Molecular FormulaC14H11N3O4-2
Molecular Weight285.26 g/mol
Exact Mass285.08
IUPAC Name5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate
SMILESCc1cc(C)nc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)n1
InChIInChI=1S/C14H13N3O4/c1-7-3-8(2)16-14(15-7)17-11-5-9(12(18)19)4-10(6-11)13(20)21/h3-6H,1-2H3,(H,18,19)(H,20,21)(H,15,16,17)/p-2
InChIKeyKTWCNQKHXNEJOG-UHFFFAOYSA-L
XLogP-0.44
TPSA118.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
N-(4,6-dimethylpyrimidin-2-yl)-4,6-dimethylpyrimidin-2-amine
CID 155453170
2-(3,5-dichloroanilino)-6-methylpyrimidine-4-carboxylic acid
CID 71689168
2-[(4,6-dimethylpyrimidin-2-yl)amino]-5-methylbenzoate
CID 4113234
hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate
CID 159521999
4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol
CID 741703
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419
3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide
CID 108765874
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-pyrimidin-2-ylbenzamide
CID 108796607
N-(3,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780178
3-[(2,8-dimethylquinolin-4-yl)amino]benzoate
CID 4137398
N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780131

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of 5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate (CID 9150492) is 5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for 5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for 5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate is Cc1cc(C)nc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)n1.
What is the InChIKey of 5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate?
The InChIKey is KTWCNQKHXNEJOG-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H13N3O4/c1-7-3-8(2)16-14(15-7)17-11-5-9(12(18)19)4-10(6-11)13(20)21/h3-6H,1-2H3,(H,18,19)(H,20,21)(H,15,16,17)/p-2.
What are the key properties of 5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate?
5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate has a molecular weight of 285.26 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethylpyrimidin-2-yl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 9150492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).