methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate

C21H24N4O3 — CID 109342715

IUPACmethyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)NCCC2=CCCCC2)ncn1
InChIInChI=1S/C21H24N4O3/c1-28-21(27)16-9-5-6-10-17(16)25-19-13-18(23-14-24-19)20(26)22-12-11-15-7-3-2-4-8-15/h5-7,9-10,13-14H,2-4,8,11-12H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyILOXOUOQBNHSJC-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.63
Rot. Bonds7

About methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate

methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 109342715) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate
PubChem CID109342715
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namemethyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)NCCC2=CCCCC2)ncn1
InChIInChI=1S/C21H24N4O3/c1-28-21(27)16-9-5-6-10-17(16)25-19-13-18(23-14-24-19)20(26)22-12-11-15-7-3-2-4-8-15/h5-7,9-10,13-14H,2-4,8,11-12H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyILOXOUOQBNHSJC-UHFFFAOYSA-N
XLogP3.63
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109183687
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109342710
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342498
N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide
CID 109342721
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109342707
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxyanilino)pyridazine-3-carboxamide
CID 109113677
methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109346993
methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108943004
N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109342637
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 109364575
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109342577
methyl 2-[[5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carbonyl]amino]benzoate
CID 109275623

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate (CID 109342715) is methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(C(=O)NCCC2=CCCCC2)ncn1.
What is the InChIKey of methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is ILOXOUOQBNHSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-28-21(27)16-9-5-6-10-17(16)25-19-13-18(23-14-24-19)20(26)22-12-11-15-7-3-2-4-8-15/h5-7,9-10,13-14H,2-4,8,11-12H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 380.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109342715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).