N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide

C22H28N4O3 — CID 109323462

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(OC)c(Nc2nc(C)cc(C(=O)NCCC3=CCCCC3)n2)c1
InChIInChI=1S/C22H28N4O3/c1-15-13-19(21(27)23-12-11-16-7-5-4-6-8-16)26-22(24-15)25-18-14-17(28-2)9-10-20(18)29-3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyIUCAMYGACRCRFQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.17
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide (PubChem CID 109323462) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide
PubChem CID109323462
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(OC)c(Nc2nc(C)cc(C(=O)NCCC3=CCCCC3)n2)c1
InChIInChI=1S/C22H28N4O3/c1-15-13-19(21(27)23-12-11-16-7-5-4-6-8-16)26-22(24-15)25-18-14-17(28-2)9-10-20(18)29-3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyIUCAMYGACRCRFQ-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
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

N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323407
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109323433
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109323394
2-anilino-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323426
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide
CID 109364593
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109323436
2-(2,5-dimethoxyanilino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 109320356
N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318871
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109323473
N-[2-(cyclohexen-1-yl)ethyl]-6-methoxyquinoline-2-carboxamide
CID 17489789
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323403
2-(cycloheptylamino)-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323416

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide (CID 109323462) is N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide is COc1ccc(OC)c(Nc2nc(C)cc(C(=O)NCCC3=CCCCC3)n2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is IUCAMYGACRCRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-13-19(21(27)23-12-11-16-7-5-4-6-8-16)26-22(24-15)25-18-14-17(28-2)9-10-20(18)29-3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109323462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).