methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate

C18H23N5O2 — CID 19140292

IUPACmethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(N2CCC(C)CC2)c1N
InChIInChI=1S/C18H23N5O2/c1-12-7-9-23(10-8-12)17-15(19)16(20-11-21-17)22-14-6-4-3-5-13(14)18(24)25-2/h3-6,11-12H,7-10,19H2,1-2H3,(H,20,21,22)
InChIKeyCCQLWDXVIANKGO-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.83
Rot. Bonds4

About methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate

methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 19140292) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID19140292
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Namemethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(N2CCC(C)CC2)c1N
InChIInChI=1S/C18H23N5O2/c1-12-7-9-23(10-8-12)17-15(19)16(20-11-21-17)22-14-6-4-3-5-13(14)18(24)25-2/h3-6,11-12H,7-10,19H2,1-2H3,(H,20,21,22)
InChIKeyCCQLWDXVIANKGO-UHFFFAOYSA-N
XLogP2.83
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
2-[(2-Butan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 44427133
Bisanilinopyrimidine, 4a
CID 70702132
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750
2-{[2-(Cyclohexylmethoxy)pyrimidin-4-yl]amino}benzoic acid
CID 23647244
2-{[2-(Cyclohexylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647248
2-({2-[(2-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647254
2-({2-[(3-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647255
2-({2-[(4-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647256
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
N4-(2-carboxyphenyl)-N2-(4-morpholinophenyl)pyrimidine-2,4-diamine
CID 23647263
2-{[5-Fluoro-2-(phenylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647269

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate (CID 19140292) is methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(N2CCC(C)CC2)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is CCQLWDXVIANKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-7-9-23(10-8-12)17-15(19)16(20-11-21-17)22-14-6-4-3-5-13(14)18(24)25-2/h3-6,11-12H,7-10,19H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 341.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19140292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).