ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate

C21H26N4O3 — CID 109311613

IUPACethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(C(=O)NC2CCCCCC2)n1
InChIInChI=1S/C21H26N4O3/c1-2-28-20(27)16-11-7-8-12-17(16)24-21-22-14-13-18(25-21)19(26)23-15-9-5-3-4-6-10-15/h7-8,11-15H,2-6,9-10H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyUKFQITWKEHEIDR-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.85
Rot. Bonds6

About ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109311613) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109311613
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(C(=O)NC2CCCCCC2)n1
InChIInChI=1S/C21H26N4O3/c1-2-28-20(27)16-11-7-8-12-17(16)24-21-22-14-13-18(25-21)19(26)23-15-9-5-3-4-6-10-15/h7-8,11-15H,2-6,9-10H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyUKFQITWKEHEIDR-UHFFFAOYSA-N
XLogP3.85
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109287547
ethyl 2-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297071
ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315101
ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109302013
ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109312862
ethyl 2-[[2-(cyclopentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109081013
ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314366
ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109161084
methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322901
N-cyclopentyl-2-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109298132
ethyl 2-[[4-(furan-2-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303578
methyl 2-[[4-(cyclopentylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322231

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate (CID 109311613) is ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nccc(C(=O)NC2CCCCCC2)n1.
What is the InChIKey of ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is UKFQITWKEHEIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-28-20(27)16-11-7-8-12-17(16)24-21-22-14-13-18(25-21)19(26)23-15-9-5-3-4-6-10-15/h7-8,11-15H,2-6,9-10H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109311613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).