methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate

C17H20N4O3 — CID 109297032

IUPACmethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(C(=O)NCC(C)C)n2)cc1
InChIInChI=1S/C17H20N4O3/c1-11(2)10-19-15(22)14-8-9-18-17(21-14)20-13-6-4-12(5-7-13)16(23)24-3/h4-9,11H,10H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyOATPXGQSBFKCCP-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.39
Rot. Bonds6

About methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109297032) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109297032
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(C(=O)NCC(C)C)n2)cc1
InChIInChI=1S/C17H20N4O3/c1-11(2)10-19-15(22)14-8-9-18-17(21-14)20-13-6-4-12(5-7-13)16(23)24-3/h4-9,11H,10H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyOATPXGQSBFKCCP-UHFFFAOYSA-N
XLogP2.39
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297417
N-(2-methylpropyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109297037
methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109305468
2-[4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109297039
methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318359
2-(2,6-dimethylanilino)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296984
methyl 4-[[4-(3-methylbutylamino)pyrimidin-2-yl]amino]benzoate
CID 112900206
N-(2-methylpropyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109297024
2-(2-methylanilino)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296974
methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318361
N-(3-methylbutyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109311907

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate (CID 109297032) is methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nccc(C(=O)NCC(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is OATPXGQSBFKCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11(2)10-19-15(22)14-8-9-18-17(21-14)20-13-6-4-12(5-7-13)16(23)24-3/h4-9,11H,10H2,1-3H3,(H,19,22)(H,18,20,21).
What are the key properties of methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 328.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109297032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).