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

C21H25ClN4O — CID 109364541

IUPAC6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccc(Cl)cc2)cc(C(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C21H25ClN4O/c1-15-25-19(21(27)23-12-11-16-5-3-2-4-6-16)13-20(26-15)24-14-17-7-9-18(22)10-8-17/h5,7-10,13H,2-4,6,11-12,14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyZZDHXPVSJZEEBV-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.67
Rot. Bonds7

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

6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109364541) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109364541
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccc(Cl)cc2)cc(C(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C21H25ClN4O/c1-15-25-19(21(27)23-12-11-16-5-3-2-4-6-16)13-20(26-15)24-14-17-7-9-18(22)10-8-17/h5,7-10,13H,2-4,6,11-12,14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyZZDHXPVSJZEEBV-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

6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364544
6-[2-(cyclohexen-1-yl)ethylamino]-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109364440
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109364552
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]-6-(cyclohexylamino)-2-methylpyrimidine-4-carboxamide
CID 109363774
2-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-4-carboxamide
CID 109166574
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 109364575
6-[(4-chlorophenyl)methylamino]-N-cyclopropyl-2-methylpyrimidine-4-carboxamide
CID 109360992
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 146078119
N-[(4-chlorophenyl)methyl]-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360009
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide
CID 109364593

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide (CID 109364541) is 6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide is Cc1nc(NCc2ccc(Cl)cc2)cc(C(=O)NCCC2=CCCCC2)n1.
What is the InChIKey of 6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is ZZDHXPVSJZEEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-15-25-19(21(27)23-12-11-16-5-3-2-4-6-16)13-20(26-15)24-14-17-7-9-18(22)10-8-17/h5,7-10,13H,2-4,6,11-12,14H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide?
6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-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 6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109364541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).