2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide

C21H25ClN4O — CID 109323392

IUPAC2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCC2=CCCCC2)nc(NCc2ccccc2Cl)n1
InChIInChI=1S/C21H25ClN4O/c1-15-13-19(20(27)23-12-11-16-7-3-2-4-8-16)26-21(25-15)24-14-17-9-5-6-10-18(17)22/h5-7,9-10,13H,2-4,8,11-12,14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyGTOZJBAVZUQSQF-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.67
Rot. Bonds7

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

2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 109323392) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
PubChem CID109323392
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCC2=CCCCC2)nc(NCc2ccccc2Cl)n1
InChIInChI=1S/C21H25ClN4O/c1-15-13-19(20(27)23-12-11-16-7-3-2-4-8-16)26-21(25-15)24-14-17-9-5-6-10-18(17)22/h5-7,9-10,13H,2-4,8,11-12,14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyGTOZJBAVZUQSQF-UHFFFAOYSA-N
XLogP4.67
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-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]-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318871
2-anilino-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323426
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323407
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109323436
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109323433
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109323473
2-(cycloheptylamino)-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323416
N-(4-acetamidophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323353
N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109328902
N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109328905

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide (CID 109323392) is 2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCCC2=CCCCC2)nc(NCc2ccccc2Cl)n1.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is GTOZJBAVZUQSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-15-13-19(20(27)23-12-11-16-7-3-2-4-8-16)26-21(25-15)24-14-17-9-5-6-10-18(17)22/h5-7,9-10,13H,2-4,8,11-12,14H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide?
2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 384.91 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109323392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).