tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate

C19H23N3O3 — CID 118593217

IUPACtert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate
SMILESCc1ccc(C(=O)Nc2ncc(C)c(C)n2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H23N3O3/c1-11-7-8-14(15(9-11)17(24)25-19(4,5)6)16(23)22-18-20-10-12(2)13(3)21-18/h7-10H,1-6H3,(H,20,21,22,23)
InChIKeyYSSWVZKGBGHDFU-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate

tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate (PubChem CID 118593217) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate
PubChem CID118593217
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nametert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate
SMILESCc1ccc(C(=O)Nc2ncc(C)c(C)n2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H23N3O3/c1-11-7-8-14(15(9-11)17(24)25-19(4,5)6)16(23)22-18-20-10-12(2)13(3)21-18/h7-10H,1-6H3,(H,20,21,22,23)
InChIKeyYSSWVZKGBGHDFU-UHFFFAOYSA-N
XLogP3.61
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate
CID 90303366
tert-butyl 5-methyl-2-sulfamoylbenzoate
CID 141088052
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
CID 136575644
tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate
CID 19261414
(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
CID 141167332
tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate
CID 90303373
tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
CID 156817166
2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
CID 160735571
tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate
CID 89293646
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
CID 90303364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate?
The IUPAC name of tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate (CID 118593217) is tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate.
What is the SMILES notation for tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate?
The canonical SMILES for tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate is Cc1ccc(C(=O)Nc2ncc(C)c(C)n2)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate?
The InChIKey is YSSWVZKGBGHDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-11-7-8-14(15(9-11)17(24)25-19(4,5)6)16(23)22-18-20-10-12(2)13(3)21-18/h7-10H,1-6H3,(H,20,21,22,23).
What are the key properties of tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate?
tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate has a molecular weight of 341.41 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-methylbenzoate is sourced from PubChem (CID 118593217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).