N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide

C22H27FN4O — CID 109364552

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NCCc2ccc(F)cc2)cc(C(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C22H27FN4O/c1-16-26-20(22(28)25-14-12-17-5-3-2-4-6-17)15-21(27-16)24-13-11-18-7-9-19(23)10-8-18/h5,7-10,15H,2-4,6,11-14H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyCZZCPJJCWSQNTR-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.20
Rot. Bonds8

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

N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide (PubChem CID 109364552) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
PubChem CID109364552
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NCCc2ccc(F)cc2)cc(C(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C22H27FN4O/c1-16-26-20(22(28)25-14-12-17-5-3-2-4-6-17)15-21(27-16)24-13-11-18-7-9-19(23)10-8-18/h5,7-10,15H,2-4,6,11-14H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyCZZCPJJCWSQNTR-UHFFFAOYSA-N
XLogP4.20
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.20
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-[2-(cyclohexen-1-yl)ethylamino]-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109364440
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364446
6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364541
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
6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364544
N-[2-(4-fluorophenyl)ethyl]-2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109366361
N-cycloheptyl-6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109364455
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 109364575
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 146078119
1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109364421
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 N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide (CID 109364552) is N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide is Cc1nc(NCCc2ccc(F)cc2)cc(C(=O)NCCC2=CCCCC2)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide?
The InChIKey is CZZCPJJCWSQNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-16-26-20(22(28)25-14-12-17-5-3-2-4-6-17)15-21(27-16)24-13-11-18-7-9-19(23)10-8-18/h5,7-10,15H,2-4,6,11-14H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide has a molecular weight of 382.48 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109364552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).