ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate

C18H22N4O3 — CID 109297055

IUPACethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)NCC(C)C)n2)cc1
InChIInChI=1S/C18H22N4O3/c1-4-25-17(24)13-5-7-14(8-6-13)21-18-19-10-9-15(22-18)16(23)20-11-12(2)3/h5-10,12H,4,11H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyYUNBPQJZMFQJDT-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.78
Rot. Bonds7

About ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate

ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109297055) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109297055
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)NCC(C)C)n2)cc1
InChIInChI=1S/C18H22N4O3/c1-4-25-17(24)13-5-7-14(8-6-13)21-18-19-10-9-15(22-18)16(23)20-11-12(2)3/h5-10,12H,4,11H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyYUNBPQJZMFQJDT-UHFFFAOYSA-N
XLogP2.78
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297032
ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
ethyl 2-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297071
ethyl 4-[[4-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315230
ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315091
ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317585
ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109303228
N-(2-methylpropyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109297037
ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315907
methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297417
ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate
CID 109217360

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate (CID 109297055) is ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(C(=O)NCC(C)C)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is YUNBPQJZMFQJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-25-17(24)13-5-7-14(8-6-13)21-18-19-10-9-15(22-18)16(23)20-11-12(2)3/h5-10,12H,4,11H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109297055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).