methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate

C18H22N4O3 — CID 109361689

IUPACmethyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCCCCNc1cc(C(=O)Nc2cccc(C(=O)OC)c2)nc(C)n1
InChIInChI=1S/C18H22N4O3/c1-4-5-9-19-16-11-15(20-12(2)21-16)17(23)22-14-8-6-7-13(10-14)18(24)25-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyZYSYEPDJRKJHFL-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.04
Rot. Bonds7

About methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate

methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109361689) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID109361689
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCCCCNc1cc(C(=O)Nc2cccc(C(=O)OC)c2)nc(C)n1
InChIInChI=1S/C18H22N4O3/c1-4-5-9-19-16-11-15(20-12(2)21-16)17(23)22-14-8-6-7-13(10-14)18(24)25-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyZYSYEPDJRKJHFL-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]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 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109365116
N-(3-methoxyphenyl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846747
methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109368796
N-(3-bromophenyl)-6-(3-methoxypropylamino)-2-methylpyrimidine-4-carboxamide
CID 109365130
6-(3-methoxypropylamino)-2-methyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109365060
6-(butylamino)-N-(4-chlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109361659
methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112850075
N-(4-bromophenyl)-6-(butylamino)-2-methylpyrimidine-4-carboxamide
CID 109361668
6-(2-methoxyethylamino)-2-methyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109364699
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112850176
N-(3,4-difluorophenyl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846806
6-(butylamino)-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109361683

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate (CID 109361689) is methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate is CCCCNc1cc(C(=O)Nc2cccc(C(=O)OC)c2)nc(C)n1.
What is the InChIKey of methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is ZYSYEPDJRKJHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-5-9-19-16-11-15(20-12(2)21-16)17(23)22-14-8-6-7-13(10-14)18(24)25-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109361689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).