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

C20H22F2N4O — CID 109364617

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2c(F)cccc2F)cc(C(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C20H22F2N4O/c1-13-24-17(20(27)23-11-10-14-6-3-2-4-7-14)12-18(25-13)26-19-15(21)8-5-9-16(19)22/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeySQBDIQXGXXEAEW-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.43
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide (PubChem CID 109364617) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide
PubChem CID109364617
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2c(F)cccc2F)cc(C(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C20H22F2N4O/c1-13-24-17(20(27)23-11-10-14-6-3-2-4-7-14)12-18(25-13)26-19-15(21)8-5-9-16(19)22/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeySQBDIQXGXXEAEW-UHFFFAOYSA-N
XLogP4.43
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.43
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-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 109364575
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109364552
6-(2,6-difluoroanilino)-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371999
6-[2-(cyclohexen-1-yl)ethylamino]-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109364440
N-[2-(cyclohexen-1-yl)ethyl]-6-(cyclohexylamino)-2-methylpyrimidine-4-carboxamide
CID 109363774
6-[(4-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364541
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxy-5-methylanilino)-2-methylpyrimidine-4-carboxamide
CID 109364593
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 146078119
N-[2-(cyclohexen-1-yl)ethyl]-4-(2,6-difluoroanilino)pyridine-2-carboxamide
CID 109205535
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364446
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109323473
6-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364544

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide (CID 109364617) is N-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2c(F)cccc2F)cc(C(=O)NCCC2=CCCCC2)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide?
The InChIKey is SQBDIQXGXXEAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-13-24-17(20(27)23-11-10-14-6-3-2-4-7-14)12-18(25-13)26-19-15(21)8-5-9-16(19)22/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide has a molecular weight of 372.42 g/mol, XLogP of 4.43, 6 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-(2,6-difluoroanilino)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109364617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).