methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate

C18H22N4O3 — CID 112870128

IUPACmethyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(NCC2CCCO2)nc(C)n1
InChIInChI=1S/C18H22N4O3/c1-12-20-16(19-11-13-6-5-9-25-13)10-17(21-12)22-15-8-4-3-7-14(15)18(23)24-2/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyXNMQEYXVHDYZMY-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.91
Rot. Bonds6

About methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate

methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112870128) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112870128
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(NCC2CCCO2)nc(C)n1
InChIInChI=1S/C18H22N4O3/c1-12-20-16(19-11-13-6-5-9-25-13)10-17(21-12)22-15-8-4-3-7-14(15)18(23)24-2/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyXNMQEYXVHDYZMY-UHFFFAOYSA-N
XLogP2.91
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112944658
2-methyl-6-N-(oxolan-2-ylmethyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112870088
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
4-N-(2,5-dimethylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870079
4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870102
methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112878838
methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109300827
N-(2,6-dimethylphenyl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365751
methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878454
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329
methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112912533
methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846397

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate (CID 112870128) is methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(NCC2CCCO2)nc(C)n1.
What is the InChIKey of methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is XNMQEYXVHDYZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-20-16(19-11-13-6-5-9-25-13)10-17(21-12)22-15-8-4-3-7-14(15)18(23)24-2/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H2,19,20,21,22).
What are the key properties of methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112870128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).