methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate

C18H22N4O4 — CID 109365289

IUPACmethyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOCCCNC(=O)c1cc(Nc2cccc(C(=O)OC)c2)nc(C)n1
InChIInChI=1S/C18H22N4O4/c1-12-20-15(17(23)19-8-5-9-25-2)11-16(21-12)22-14-7-4-6-13(10-14)18(24)26-3/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyXFWCVHANYBXYKJ-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.08
Rot. Bonds8

About methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 109365289) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID109365289
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namemethyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOCCCNC(=O)c1cc(Nc2cccc(C(=O)OC)c2)nc(C)n1
InChIInChI=1S/C18H22N4O4/c1-12-20-15(17(23)19-8-5-9-25-2)11-16(21-12)22-14-7-4-6-13(10-14)18(24)26-3/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyXFWCVHANYBXYKJ-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

N-(3-methoxypropyl)-2-methyl-6-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109365282
methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109365116
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109368691
6-(3-chloro-4-methylanilino)-N-(3-methoxypropyl)-2-methylpyrimidine-4-carboxamide
CID 109365263
methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109369929
methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109153389
methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112850075
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112850176
methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112848978
methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846398
6-(3-acetylanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109373601
methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109228138

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate (CID 109365289) is methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate is COCCCNC(=O)c1cc(Nc2cccc(C(=O)OC)c2)nc(C)n1.
What is the InChIKey of methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is XFWCVHANYBXYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12-20-15(17(23)19-8-5-9-25-2)11-16(21-12)22-14-7-4-6-13(10-14)18(24)26-3/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,19,23)(H,20,21,22).
What are the key properties of methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 358.40 g/mol, XLogP of 2.08, 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-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109365289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).