N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide

C23H30N4O2 — CID 109323407

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(CCNc2nc(C)cc(C(=O)NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C23H30N4O2/c1-17-16-21(22(28)24-14-12-18-6-4-3-5-7-18)27-23(26-17)25-15-13-19-8-10-20(29-2)11-9-19/h6,8-11,16H,3-5,7,12-15H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyWFRZCIFWHSPOPB-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.07
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide (PubChem CID 109323407) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
PubChem CID109323407
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(CCNc2nc(C)cc(C(=O)NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C23H30N4O2/c1-17-16-21(22(28)24-14-12-18-6-4-3-5-7-18)27-23(26-17)25-15-13-19-8-10-20(29-2)11-9-19/h6,8-11,16H,3-5,7,12-15H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyWFRZCIFWHSPOPB-UHFFFAOYSA-N
XLogP4.07
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.07
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-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318871
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364446
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109323394
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323403
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109323462
2-anilino-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323426
N-(4-acetamidophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323353
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109325216
2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323392
2-[(4-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109328638
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
2-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109331159

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide (CID 109323407) is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide is COc1ccc(CCNc2nc(C)cc(C(=O)NCCC3=CCCCC3)n2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide?
The InChIKey is WFRZCIFWHSPOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17-16-21(22(28)24-14-12-18-6-4-3-5-7-18)27-23(26-17)25-15-13-19-8-10-20(29-2)11-9-19/h6,8-11,16H,3-5,7,12-15H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 4.07, 9 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-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109323407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).