methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate

C18H22N4O3 — CID 109263813

IUPACmethyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCCCCNc1ncc(C(=O)Nc2cccc(C(=O)OC)c2)cn1
InChIInChI=1S/C18H22N4O3/c1-3-4-5-9-19-18-20-11-14(12-21-18)16(23)22-15-8-6-7-13(10-15)17(24)25-2/h6-8,10-12H,3-5,9H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyZSASUSQQHBWYOY-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.12
Rot. Bonds8

About methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate

methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109263813) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109263813
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCCCCNc1ncc(C(=O)Nc2cccc(C(=O)OC)c2)cn1
InChIInChI=1S/C18H22N4O3/c1-3-4-5-9-19-18-20-11-14(12-21-18)16(23)22-15-8-6-7-13(10-15)17(24)25-2/h6-8,10-12H,3-5,9H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyZSASUSQQHBWYOY-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

N-(3-methoxyphenyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109263795
N-(3-chlorophenyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109263782
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338
N-(4-acetamidophenyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109263811
methyl 3-[[5-[(3-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269515
N-(4-bromophenyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109263792
methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102052
methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109247601
2-(butylamino)-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 109248366
methyl 3-[3-(pentylamino)propanoylamino]benzoate
CID 109032285
methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109267789
methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109252629

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate (CID 109263813) is methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate is CCCCCNc1ncc(C(=O)Nc2cccc(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is ZSASUSQQHBWYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-4-5-9-19-18-20-11-14(12-21-18)16(23)22-15-8-6-7-13(10-15)17(24)25-2/h6-8,10-12H,3-5,9H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 3-[[2-(pentylamino)pyrimidine-5-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 methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109263813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).