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

C18H22N4O3 — CID 112912533

IUPACmethyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(NCC3CCCO3)n2)cc1
InChIInChI=1S/C18H22N4O3/c1-12-10-16(19-11-15-4-3-9-25-15)22-18(20-12)21-14-7-5-13(6-8-14)17(23)24-2/h5-8,10,15H,3-4,9,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyNWNJIBBFVMXNLE-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.91
Rot. Bonds6

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

methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112912533) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112912533
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(NCC3CCCO3)n2)cc1
InChIInChI=1S/C18H22N4O3/c1-12-10-16(19-11-15-4-3-9-25-15)22-18(20-12)21-14-7-5-13(6-8-14)17(23)24-2/h5-8,10,15H,3-4,9,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyNWNJIBBFVMXNLE-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 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112912534
methyl 4-[[5-(oxolan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112944478
6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112912539
6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112912558
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 99780202
2-N-(2-methoxyphenyl)-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912513
2-N-(2,4-dimethoxyphenyl)-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912522
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
2-N-(4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935671
methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389
2-N-(4-methylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935644
methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921006

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate (CID 112912533) is methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C)cc(NCC3CCCO3)n2)cc1.
What is the InChIKey of methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is NWNJIBBFVMXNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-10-16(19-11-15-4-3-9-25-15)22-18(20-12)21-14-7-5-13(6-8-14)17(23)24-2/h5-8,10,15H,3-4,9,11H2,1-2H3,(H2,19,20,21,22).
What are the key properties of methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-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 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112912533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).