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

C18H22N4O4 — CID 109365116

IUPACmethyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOCCCNc1cc(C(=O)Nc2cccc(C(=O)OC)c2)nc(C)n1
InChIInChI=1S/C18H22N4O4/c1-12-20-15(11-16(21-12)19-8-5-9-25-2)17(23)22-14-7-4-6-13(10-14)18(24)26-3/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyYFRKRHQNPFQCPL-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.27
Rot. Bonds8

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

methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109365116) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID109365116
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namemethyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOCCCNc1cc(C(=O)Nc2cccc(C(=O)OC)c2)nc(C)n1
InChIInChI=1S/C18H22N4O4/c1-12-20-15(11-16(21-12)19-8-5-9-25-2)17(23)22-14-7-4-6-13(10-14)18(24)26-3/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyYFRKRHQNPFQCPL-UHFFFAOYSA-N
XLogP2.27
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109361689
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
methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 109365289
methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109368796
6-(2-methoxyethylamino)-2-methyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109364699
N-(4-bromophenyl)-6-(3-methoxypropylamino)-2-methylpyrimidine-4-carboxamide
CID 109365095
methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112850075
N-(3-methoxyphenyl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846747
N-(2-ethylphenyl)-6-(3-methoxypropylamino)-2-methylpyrimidine-4-carboxamide
CID 109365071
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112850176
N-(2-methoxyethyl)-6-(3-methoxypropylamino)-2-methylpyrimidine-4-carboxamide
CID 109364804

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate (CID 109365116) is methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate is COCCCNc1cc(C(=O)Nc2cccc(C(=O)OC)c2)nc(C)n1.
What is the InChIKey of methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is YFRKRHQNPFQCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12-20-15(11-16(21-12)19-8-5-9-25-2)17(23)22-14-7-4-6-13(10-14)18(24)26-3/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 358.40 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109365116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).