N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide

C20H24N4O2 — CID 109251111

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)NCCC3=CCCCC3)cn2)cc1
InChIInChI=1S/C20H24N4O2/c1-26-18-9-7-17(8-10-18)24-20-22-13-16(14-23-20)19(25)21-12-11-15-5-3-2-4-6-15/h5,7-10,13-14H,2-4,6,11-12H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyIRYROJSBBBVVOE-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.85
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide (PubChem CID 109251111) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide
PubChem CID109251111
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)NCCC3=CCCCC3)cn2)cc1
InChIInChI=1S/C20H24N4O2/c1-26-18-9-7-17(8-10-18)24-20-22-13-16(14-23-20)19(25)21-12-11-15-5-3-2-4-6-15/h5,7-10,13-14H,2-4,6,11-12H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyIRYROJSBBBVVOE-UHFFFAOYSA-N
XLogP3.85
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.85
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

ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109251137
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyridine-4-carboxamide
CID 109166615
2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-5-carboxamide
CID 109251104
N-[2-(cyclohexen-1-yl)ethyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 109247071
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]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
CID 109251112
N-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-methoxyphenoxy)ethylamino]pyridine-2-carboxamide
CID 109183647
N-[2-(cyclohexen-1-yl)ethyl]-2-(propylamino)pyrimidine-5-carboxamide
CID 109246675
6-[2-(cyclohexen-1-yl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109152703
2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 109166672
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
2-(cycloheptylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-5-carboxamide
CID 109251062

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide (CID 109251111) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide is COc1ccc(Nc2ncc(C(=O)NCCC3=CCCCC3)cn2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide?
The InChIKey is IRYROJSBBBVVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-26-18-9-7-17(8-10-18)24-20-22-13-16(14-23-20)19(25)21-12-11-15-5-3-2-4-6-15/h5,7-10,13-14H,2-4,6,11-12H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 3.85, 7 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-(4-methoxyanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109251111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).