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

C18H18N6O2 — CID 22542339

IUPACmethyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2cccc(C)n2)c1N
InChIInChI=1S/C18H18N6O2/c1-11-6-5-9-14(22-11)24-17-15(19)16(20-10-21-17)23-13-8-4-3-7-12(13)18(25)26-2/h3-10H,19H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyQKOFJYRAYXDPNQ-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.04
Rot. Bonds5

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

methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 22542339) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID22542339
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Namemethyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2cccc(C)n2)c1N
InChIInChI=1S/C18H18N6O2/c1-11-6-5-9-14(22-11)24-17-15(19)16(20-10-21-17)23-13-8-4-3-7-12(13)18(25)26-2/h3-10H,19H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyQKOFJYRAYXDPNQ-UHFFFAOYSA-N
XLogP3.04
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate
CID 19146230
methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 19135033
methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
CID 19146204
methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 19136754
methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 22544319
4-N-(6-methyl-2-pyridinyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542257
4-N-(6-methyl-2-pyridinyl)-6-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 22542345
methyl 2-[(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22543668
6-(2,2-dimethylhydrazinyl)-4-N-(6-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 22542334
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
CID 19135337
4-N,4-N-dimethyl-6-N-(6-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22542280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate (CID 22542339) is methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(Nc2cccc(C)n2)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is QKOFJYRAYXDPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-11-6-5-9-14(22-11)24-17-15(19)16(20-10-21-17)23-13-8-4-3-7-12(13)18(25)26-2/h3-10H,19H2,1-2H3,(H2,20,21,22,23,24).
What are the key properties of methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 350.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22542339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).