ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate

C18H22N4O3 — CID 109339975

IUPACethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCCCNc1cc(C(=O)Nc2ccc(C(=O)OCC)cc2)ncn1
InChIInChI=1S/C18H22N4O3/c1-3-5-10-19-16-11-15(20-12-21-16)17(23)22-14-8-6-13(7-9-14)18(24)25-4-2/h6-9,11-12H,3-5,10H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyCQHVJXNNCKMWEY-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.12
Rot. Bonds8

About ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate

ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109339975) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109339975
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCCCNc1cc(C(=O)Nc2ccc(C(=O)OCC)cc2)ncn1
InChIInChI=1S/C18H22N4O3/c1-3-5-10-19-16-11-15(20-12-21-16)17(23)22-14-8-6-13(7-9-14)18(24)25-4-2/h6-9,11-12H,3-5,10H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyCQHVJXNNCKMWEY-UHFFFAOYSA-N
XLogP3.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109353818
6-(butylamino)-N-(4-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109339917
ethyl 4-[[6-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109347370
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
6-(butylamino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109339940
ethyl 4-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109346884
ethyl 4-[[6-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109348113
ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357110
ethyl 4-[[6-(2-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357274
N-(4-ethylphenyl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338344
6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109354484
methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109354250

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109339975) is ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate is CCCCNc1cc(C(=O)Nc2ccc(C(=O)OCC)cc2)ncn1.
What is the InChIKey of ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is CQHVJXNNCKMWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-5-10-19-16-11-15(20-12-21-16)17(23)22-14-8-6-13(7-9-14)18(24)25-4-2/h6-9,11-12H,3-5,10H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109339975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).