methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate

C18H22N4O3 — CID 109332675

IUPACmethyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(C)nc(NC(C)(C)C)n1
InChIInChI=1S/C18H22N4O3/c1-11-10-14(21-17(19-11)22-18(2,3)4)15(23)20-13-9-7-6-8-12(13)16(24)25-5/h6-10H,1-5H3,(H,20,23)(H,19,21,22)
InChIKeyQSTBVEDAQWEXGO-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.03
Rot. Bonds4

About methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate

methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109332675) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID109332675
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(C)nc(NC(C)(C)C)n1
InChIInChI=1S/C18H22N4O3/c1-11-10-14(21-17(19-11)22-18(2,3)4)15(23)20-13-9-7-6-8-12(13)16(24)25-5/h6-10H,1-5H3,(H,20,23)(H,19,21,22)
InChIKeyQSTBVEDAQWEXGO-UHFFFAOYSA-N
XLogP3.03
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(2-bromophenyl)-2-(tert-butylamino)-6-methylpyrimidine-4-carboxamide
CID 109332691
methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109373726
methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109336865
methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109325521
methyl 2-[[2-(3-methoxyanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337500
methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332677
ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109319049
methyl 2-[[4-(3-methoxypropylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109324151
methyl 2-[[4-(cyclopentylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322231
ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109334961
methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322901
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-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate (CID 109332675) is methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc(C)nc(NC(C)(C)C)n1.
What is the InChIKey of methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is QSTBVEDAQWEXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-10-14(21-17(19-11)22-18(2,3)4)15(23)20-13-9-7-6-8-12(13)16(24)25-5/h6-10H,1-5H3,(H,20,23)(H,19,21,22).
What are the key properties of methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109332675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).