methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate

C17H17N5O3 — CID 112878838

IUPACmethyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(Nc2cc(C)on2)nc(C)n1
InChIInChI=1S/C17H17N5O3/c1-10-8-16(22-25-10)21-15-9-14(18-11(2)19-15)20-13-7-5-4-6-12(13)17(23)24-3/h4-9H,1-3H3,(H2,18,19,20,21,22)
InChIKeyLISLWLNMZJJBID-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.36
Rot. Bonds5

About methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate

methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112878838) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID112878838
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Namemethyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(Nc2cc(C)on2)nc(C)n1
InChIInChI=1S/C17H17N5O3/c1-10-8-16(22-25-10)21-15-9-14(18-11(2)19-15)20-13-7-5-4-6-12(13)17(23)24-3/h4-9H,1-3H3,(H2,18,19,20,21,22)
InChIKeyLISLWLNMZJJBID-UHFFFAOYSA-N
XLogP3.36
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112879132
6-N-(2-methoxyphenyl)-2-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112878329
methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878803
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329
methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878454
methyl 2-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]pyridazine-3-carbonyl]amino]benzoate
CID 109129945
methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112872987
6-N-(2-bromophenyl)-2-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112878982
methyl 2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyridine-4-carbonyl]amino]benzoate
CID 109178608
methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112870128
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921
methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 112848094

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate (CID 112878838) is methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(Nc2cc(C)on2)nc(C)n1.
What is the InChIKey of methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is LISLWLNMZJJBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-10-8-16(22-25-10)21-15-9-14(18-11(2)19-15)20-13-7-5-4-6-12(13)17(23)24-3/h4-9H,1-3H3,(H2,18,19,20,21,22).
What are the key properties of methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 339.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112878838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).