methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate

C20H24N4O3 — CID 109263144

IUPACmethyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc(C(=O)NC2CCCCCC2)cn1
InChIInChI=1S/C20H24N4O3/c1-27-19(26)16-10-6-7-11-17(16)24-20-21-12-14(13-22-20)18(25)23-15-8-4-2-3-5-9-15/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyWBIAHEIRHHTLTF-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate

methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109263144) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109263144
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Namemethyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc(C(=O)NC2CCCCCC2)cn1
InChIInChI=1S/C20H24N4O3/c1-27-19(26)16-10-6-7-11-17(16)24-20-21-12-14(13-22-20)18(25)23-15-8-4-2-3-5-9-15/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyWBIAHEIRHHTLTF-UHFFFAOYSA-N
XLogP3.46
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cycloheptyl-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
CID 109263129
methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322901
N-cyclohexyl-2-(2,3-dimethylanilino)pyrimidine-5-carboxamide
CID 109250365
methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109262907
N-cyclohexyl-2-(2-phenoxyanilino)pyrimidine-5-carboxamide
CID 109250437
methyl 2-[[4-(cyclopentylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322231
ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109161084
methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846397
methyl 2-[[5-(2-ethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109264187
N-cycloheptyl-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109263127
2-(4-chloro-2-methoxy-5-methylanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250448
N-cyclohexyl-6-(2-methoxyanilino)pyridine-3-carboxamide
CID 648229

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate (CID 109263144) is methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncc(C(=O)NC2CCCCCC2)cn1.
What is the InChIKey of methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is WBIAHEIRHHTLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-27-19(26)16-10-6-7-11-17(16)24-20-21-12-14(13-22-20)18(25)23-15-8-4-2-3-5-9-15/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,23,25)(H,21,22,24).
What are the key properties of methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 368.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109263144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).