methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate

C22H22N4O3 — CID 109262651

IUPACmethyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc(C(=O)NCCCc3ccccc3)cn2)cc1
InChIInChI=1S/C22H22N4O3/c1-29-21(28)17-9-11-19(12-10-17)26-22-24-14-18(15-25-22)20(27)23-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyPXOMGXDQNOTZLH-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.37
Rot. Bonds8

About methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate

methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109262651) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109262651
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc(C(=O)NCCCc3ccccc3)cn2)cc1
InChIInChI=1S/C22H22N4O3/c1-29-21(28)17-9-11-19(12-10-17)26-22-24-14-18(15-25-22)20(27)23-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyPXOMGXDQNOTZLH-UHFFFAOYSA-N
XLogP3.37
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.37
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

methyl 4-[[5-(3-phenylpropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109160864
methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109239067
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109260089
2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 109262632
N-(3-methoxypropyl)-2-(4-phenylmethoxyanilino)pyrimidine-5-carboxamide
CID 109251815
6-(4-methylanilino)-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 109160841
ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109255349
2-[(4-methoxyphenyl)methylamino]-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 109258095
N-(3-phenylpropyl)-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109262614
2-(4-cyanoanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259496
2-(4-ethylanilino)-N-pentylpyrimidine-5-carboxamide
CID 109263653

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate (CID 109262651) is methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncc(C(=O)NCCCc3ccccc3)cn2)cc1.
What is the InChIKey of methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is PXOMGXDQNOTZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-29-21(28)17-9-11-19(12-10-17)26-22-24-14-18(15-25-22)20(27)23-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109262651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).