ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate

C20H24N4O3 — CID 109250634

IUPACethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cnc(NC2CCCCC2)nc1
InChIInChI=1S/C20H24N4O3/c1-2-27-19(26)16-10-6-7-11-17(16)24-18(25)14-12-21-20(22-13-14)23-15-8-4-3-5-9-15/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyVWWDAXDQWZIENX-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.65
Rot. Bonds6

About ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate

ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109250634) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109250634
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nameethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cnc(NC2CCCCC2)nc1
InChIInChI=1S/C20H24N4O3/c1-2-27-19(26)16-10-6-7-11-17(16)24-18(25)14-12-21-20(22-13-14)23-15-8-4-3-5-9-15/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyVWWDAXDQWZIENX-UHFFFAOYSA-N
XLogP3.65
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
CID 109175109
2-(cycloheptylamino)-N-(2-ethylphenyl)pyrimidine-5-carboxamide
CID 109263201
ethyl 2-[(2-piperidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109250266
2-(cycloheptylamino)-N-(2-methoxyphenyl)pyrimidine-5-carboxamide
CID 109263226
ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109265855
ethyl 2-[[5-(cyclopropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109180218
ethyl 2-(cycloheptylcarbamoylamino)benzoate
CID 108990696
ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate
CID 109256866
ethyl 2-[[2-(cyclopentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109081013
ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266672
ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109161084
ethyl 2-(cyclopentylcarbamoylamino)benzoate
CID 110755189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate (CID 109250634) is ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cnc(NC2CCCCC2)nc1.
What is the InChIKey of ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is VWWDAXDQWZIENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-2-27-19(26)16-10-6-7-11-17(16)24-18(25)14-12-21-20(22-13-14)23-15-8-4-3-5-9-15/h6-7,10-13,15H,2-5,8-9H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate?
ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 368.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109250634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).