methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate

C14H15N3O2 — CID 4073777

IUPACmethyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C14H15N3O2/c1-9-7-10(2)16-14(15-9)17-12-6-4-5-11(8-12)13(18)19-3/h4-8H,1-3H3,(H,15,16,17)
InChIKeyVDSOBLYNJMSATO-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.62
Rot. Bonds3

About methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate

methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate (PubChem CID 4073777) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
PubChem CID4073777
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namemethyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C14H15N3O2/c1-9-7-10(2)16-14(15-9)17-12-6-4-5-11(8-12)13(18)19-3/h4-8H,1-3H3,(H,15,16,17)
InChIKeyVDSOBLYNJMSATO-UHFFFAOYSA-N
XLogP2.62
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112912186
methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930268
methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918264
methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921355
methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109327758
methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108804689
methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112908027
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate (CID 4073777) is methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate is COC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1.
What is the InChIKey of methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate?
The InChIKey is VDSOBLYNJMSATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-7-10(2)16-14(15-9)17-12-6-4-5-11(8-12)13(18)19-3/h4-8H,1-3H3,(H,15,16,17).
What are the key properties of methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate?
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate has a molecular weight of 257.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 4073777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).