N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide

C21H26N4O2 — CID 109251112

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
SMILESCCOc1ccccc1Nc1ncc(C(=O)NCCC2=CCCCC2)cn1
InChIInChI=1S/C21H26N4O2/c1-2-27-19-11-7-6-10-18(19)25-21-23-14-17(15-24-21)20(26)22-13-12-16-8-4-3-5-9-16/h6-8,10-11,14-15H,2-5,9,12-13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyKHMOBUJORLQONJ-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.24
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide (PubChem CID 109251112) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
PubChem CID109251112
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
SMILESCCOc1ccccc1Nc1ncc(C(=O)NCCC2=CCCCC2)cn1
InChIInChI=1S/C21H26N4O2/c1-2-27-19-11-7-6-10-18(19)25-21-23-14-17(15-24-21)20(26)22-13-12-16-8-4-3-5-9-16/h6-8,10-11,14-15H,2-5,9,12-13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyKHMOBUJORLQONJ-UHFFFAOYSA-N
XLogP4.24
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-6-(2-ethoxyanilino)pyridine-3-carboxamide
CID 109152831
ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109251137
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109251111
N-[2-(cyclohexen-1-yl)ethyl]-2-(propylamino)pyrimidine-5-carboxamide
CID 109246675
N-[2-(cyclohexen-1-yl)ethyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 109247071
2-[2-(cyclohexen-1-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109251184
N-cycloheptyl-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
CID 109263129
2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-5-carboxamide
CID 109251104
3-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-ethoxybenzamide
CID 61118160
N-[(4-chlorophenyl)methyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
CID 109257644
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-5-carboxamide
CID 109251154
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 15991965

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide (CID 109251112) is N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide is CCOc1ccccc1Nc1ncc(C(=O)NCCC2=CCCCC2)cn1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide?
The InChIKey is KHMOBUJORLQONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-2-27-19-11-7-6-10-18(19)25-21-23-14-17(15-24-21)20(26)22-13-12-16-8-4-3-5-9-16/h6-8,10-11,14-15H,2-5,9,12-13H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109251112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).