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

C18H22N4O3 — CID 109332677

IUPACmethyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)nc(NC(C)(C)C)n2)cc1
InChIInChI=1S/C18H22N4O3/c1-11-10-14(21-17(19-11)22-18(2,3)4)15(23)20-13-8-6-12(7-9-13)16(24)25-5/h6-10H,1-5H3,(H,20,23)(H,19,21,22)
InChIKeyGNLVAWAJWPZQAR-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.03
Rot. Bonds4

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

methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109332677) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID109332677
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)nc(NC(C)(C)C)n2)cc1
InChIInChI=1S/C18H22N4O3/c1-11-10-14(21-17(19-11)22-18(2,3)4)15(23)20-13-8-6-12(7-9-13)16(24)25-5/h6-10H,1-5H3,(H,20,23)(H,19,21,22)
InChIKeyGNLVAWAJWPZQAR-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

methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320941
methyl 4-[[6-methyl-2-(4-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109335103
methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109335183
methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332675
methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337055
methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109335692
methyl 4-[[5-(tert-butylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109287411
methyl 4-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 31703569
methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320177
methyl 4-[(2,6-dichloropyridine-4-carbonyl)amino]benzoate
CID 26098317
N-(2-bromophenyl)-2-(tert-butylamino)-6-methylpyrimidine-4-carboxamide
CID 109332691
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate (CID 109332677) is methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C)nc(NC(C)(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is GNLVAWAJWPZQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-10-14(21-17(19-11)22-18(2,3)4)15(23)20-13-8-6-12(7-9-13)16(24)25-5/h6-10H,1-5H3,(H,20,23)(H,19,21,22).
What are the key properties of methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[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 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109332677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).