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

C18H22N4O3 — CID 109373726

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

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

methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109373726) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID109373726
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(NC(C)(C)C)nc(C)n1
InChIInChI=1S/C18H22N4O3/c1-11-19-14(10-15(20-11)22-18(2,3)4)16(23)21-13-9-7-6-8-12(13)17(24)25-5/h6-10H,1-5H3,(H,21,23)(H,19,20,22)
InChIKeyVTTKAIWXRFFJJR-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

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Related Compounds

6-(tert-butylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 109373670
methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 112848094
methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332675
methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112849257
ethyl 2-[[6-(2-methoxyethylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109364795
ethyl 2-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109365152
methyl 2-[(2-methyl-6-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
CID 109365464
6-(tert-butylamino)-N-(4-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109373700
6-(tert-butylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109373720
ethyl 2-[[5-(tert-butylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109287450
methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846397
methyl 2-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109366288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate (CID 109373726) is methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc(NC(C)(C)C)nc(C)n1.
What is the InChIKey of methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is VTTKAIWXRFFJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-19-14(10-15(20-11)22-18(2,3)4)16(23)21-13-9-7-6-8-12(13)17(24)25-5/h6-10H,1-5H3,(H,21,23)(H,19,20,22).
What are the key properties of methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[6-(tert-butylamino)-2-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-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109373726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).