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

C22H28N4O2 — CID 109364593

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(C)cc1Nc1cc(C(=O)NCCC2=CCCCC2)nc(C)n1
InChIInChI=1S/C22H28N4O2/c1-15-9-10-20(28-3)18(13-15)26-21-14-19(24-16(2)25-21)22(27)23-12-11-17-7-5-4-6-8-17/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyYUNNZXFPZONPCY-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.47
Rot. Bonds7

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

N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide (PubChem CID 109364593) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide
PubChem CID109364593
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(C)cc1Nc1cc(C(=O)NCCC2=CCCCC2)nc(C)n1
InChIInChI=1S/C22H28N4O2/c1-15-9-10-20(28-3)18(13-15)26-21-14-19(24-16(2)25-21)22(27)23-12-11-17-7-5-4-6-8-17/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyYUNNZXFPZONPCY-UHFFFAOYSA-N
XLogP4.47
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.47
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]-2-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 109364575
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364446
N-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109364617
N-[2-(cyclohexen-1-yl)ethyl]-5-(2-methoxy-5-methylanilino)pyridine-3-carboxamide
CID 109227459
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109323462
N-[2-(cyclohexen-1-yl)ethyl]-6-(cyclohexylamino)-2-methylpyrimidine-4-carboxamide
CID 109363774
6-[2-(cyclohexen-1-yl)ethylamino]-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109364440
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109342710
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109364496
6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364541
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109364552
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxyanilino)pyridazine-3-carboxamide
CID 109113677

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide (CID 109364593) is N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide is COc1ccc(C)cc1Nc1cc(C(=O)NCCC2=CCCCC2)nc(C)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide?
The InChIKey is YUNNZXFPZONPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15-9-10-20(28-3)18(13-15)26-21-14-19(24-16(2)25-21)22(27)23-12-11-17-7-5-4-6-8-17/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]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 4.47, 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]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109364593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).