6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide

C22H28N4O3 — CID 109364496

IUPAC6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(NCCC3=CCCCC3)nc(C)n2)c(OC)c1
InChIInChI=1S/C22H28N4O3/c1-15-24-19(14-21(25-15)23-12-11-16-7-5-4-6-8-16)22(27)26-18-10-9-17(28-2)13-20(18)29-3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyCREMEGISJPHSDH-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.36
Rot. Bonds8

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

6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 109364496) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID109364496
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(NCCC3=CCCCC3)nc(C)n2)c(OC)c1
InChIInChI=1S/C22H28N4O3/c1-15-24-19(14-21(25-15)23-12-11-16-7-5-4-6-8-16)22(27)26-18-10-9-17(28-2)13-20(18)29-3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyCREMEGISJPHSDH-UHFFFAOYSA-N
XLogP4.36
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109342594
5-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrazine-2-carboxamide
CID 109275614
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364446
4-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyridine-2-carboxamide
CID 109205625
N-(2,4-dimethoxyphenyl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846755
5-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyridine-3-carboxamide
CID 109227597
N-cycloheptyl-6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109364455
N-(2,4-dimethylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109372182
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide
CID 109364593
6-[2-(cyclohexen-1-yl)ethylamino]-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109364440
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-methoxyphenyl)pyridazine-3-carboxamide
CID 109113568
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109364552

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide (CID 109364496) is 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide is COc1ccc(NC(=O)c2cc(NCCC3=CCCCC3)nc(C)n2)c(OC)c1.
What is the InChIKey of 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is CREMEGISJPHSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-24-19(14-21(25-15)23-12-11-16-7-5-4-6-8-16)22(27)26-18-10-9-17(28-2)13-20(18)29-3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide?
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109364496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).