methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate

C16H18N4O3 — CID 109247207

IUPACmethyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnc(NC(C)C)nc1
InChIInChI=1S/C16H18N4O3/c1-10(2)19-16-17-8-11(9-18-16)14(21)20-13-7-5-4-6-12(13)15(22)23-3/h4-10H,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyGLPRSCJFJOJJKV-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate

methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109247207) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109247207
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namemethyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnc(NC(C)C)nc1
InChIInChI=1S/C16H18N4O3/c1-10(2)19-16-17-8-11(9-18-16)14(21)20-13-7-5-4-6-12(13)15(22)23-3/h4-10H,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyGLPRSCJFJOJJKV-UHFFFAOYSA-N
XLogP2.34
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270200
N-(2-tert-butylphenyl)-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 109247172
methyl 2-[(6-chloropyridine-3-carbonyl)amino]benzoate
CID 18273877
[5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate
CID 174368425
methyl 2-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109252285
methyl 2-(pyridazine-4-carbonylamino)benzoate
CID 112706538
methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163056
methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270197
methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
CID 21244031
methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109262907
methyl 2-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109280991
methyl 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]benzoate
CID 110861617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate (CID 109247207) is methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cnc(NC(C)C)nc1.
What is the InChIKey of methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is GLPRSCJFJOJJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10(2)19-16-17-8-11(9-18-16)14(21)20-13-7-5-4-6-12(13)15(22)23-3/h4-10H,1-3H3,(H,20,21)(H,17,18,19).
What are the key properties of methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 314.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109247207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).