ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate

C20H26N4O3 — CID 109333738

IUPACethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCCCN(C)C(=O)c1cc(C)nc(Nc2ccccc2C(=O)OCC)n1
InChIInChI=1S/C20H26N4O3/c1-5-7-12-24(4)18(25)17-13-14(3)21-20(23-17)22-16-11-9-8-10-15(16)19(26)27-6-2/h8-11,13H,5-7,12H2,1-4H3,(H,21,22,23)
InChIKeyIVSQKXKIEZLZLK-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.58
Rot. Bonds8

About ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 109333738) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID109333738
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nameethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCCCN(C)C(=O)c1cc(C)nc(Nc2ccccc2C(=O)OCC)n1
InChIInChI=1S/C20H26N4O3/c1-5-7-12-24(4)18(25)17-13-14(3)21-20(23-17)22-16-11-9-8-10-15(16)19(26)27-6-2/h8-11,13H,5-7,12H2,1-4H3,(H,21,22,23)
InChIKeyIVSQKXKIEZLZLK-UHFFFAOYSA-N
XLogP3.58
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-N,6-dimethyl-2-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109333690
methyl 2-[[4-(dipropylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109334259
ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109323844
N-butyl-2-(4-ethylanilino)-N,6-dimethylpyrimidine-4-carboxamide
CID 109333659
methyl 2-[[6-[butyl(methyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112847085
N-butyl-2-(2,4-dichloroanilino)-N,6-dimethylpyrimidine-4-carboxamide
CID 109333730
ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109321902
ethyl 2-[[2-[butyl(methyl)amino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109333628
N-butyl-2-(3,4-dimethylanilino)-N,6-dimethylpyrimidine-4-carboxamide
CID 109333654
ethyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 108990838
ethyl 2-[[4-methyl-6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109338176
N-butyl-N,6-dimethyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109330364

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate (CID 109333738) is ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate is CCCCN(C)C(=O)c1cc(C)nc(Nc2ccccc2C(=O)OCC)n1.
What is the InChIKey of ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is IVSQKXKIEZLZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-5-7-12-24(4)18(25)17-13-14(3)21-20(23-17)22-16-11-9-8-10-15(16)19(26)27-6-2/h8-11,13H,5-7,12H2,1-4H3,(H,21,22,23).
What are the key properties of ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 370.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109333738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).