methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate

C17H20N4O3 — CID 109262907

IUPACmethyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc(C(=O)NC(C)(C)C)cn1
InChIInChI=1S/C17H20N4O3/c1-17(2,3)21-14(22)11-9-18-16(19-10-11)20-13-8-6-5-7-12(13)15(23)24-4/h5-10H,1-4H3,(H,21,22)(H,18,19,20)
InChIKeyYIXBGHGROYYXGF-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.54
Rot. Bonds4

About methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate

methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109262907) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109262907
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc(C(=O)NC(C)(C)C)cn1
InChIInChI=1S/C17H20N4O3/c1-17(2,3)21-14(22)11-9-18-16(19-10-11)20-13-8-6-5-7-12(13)15(23)24-4/h5-10H,1-4H3,(H,21,22)(H,18,19,20)
InChIKeyYIXBGHGROYYXGF-UHFFFAOYSA-N
XLogP2.54
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109263144
N-tert-butyl-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109262867
N-tert-butyl-2-(2-cyanoanilino)pyrimidine-5-carboxamide
CID 109262949
methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270211
methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109258060
methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270200
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469
methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109247207
methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270197
methyl 2-[[5-(2-ethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109264187
ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266672
methyl 2-[[5-[(2-methoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109163904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate (CID 109262907) is methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncc(C(=O)NC(C)(C)C)cn1.
What is the InChIKey of methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is YIXBGHGROYYXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-17(2,3)21-14(22)11-9-18-16(19-10-11)20-13-8-6-5-7-12(13)15(23)24-4/h5-10H,1-4H3,(H,21,22)(H,18,19,20).
What are the key properties of methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 328.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109262907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).