2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide

C20H22F2N4O — CID 109323370

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(F)c2)nc(NCCC2=CCCCC2)n1
InChIInChI=1S/C20H22F2N4O/c1-13-11-18(19(27)25-15-7-8-16(21)17(22)12-15)26-20(24-13)23-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyAWGYOAXPTDSXEG-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.62
Rot. Bonds6

About 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide

2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109323370) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109323370
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(F)c2)nc(NCCC2=CCCCC2)n1
InChIInChI=1S/C20H22F2N4O/c1-13-11-18(19(27)25-15-7-8-16(21)17(22)12-15)26-20(24-13)23-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyAWGYOAXPTDSXEG-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
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-(4-acetamidophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323353
2-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109323362
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
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323407
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911271
N-(3,4-difluorophenyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109328519
N-(4-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109299408
2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323392
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109323473
2-anilino-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323426
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109299423

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide (CID 109323370) is 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(F)c(F)c2)nc(NCCC2=CCCCC2)n1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is AWGYOAXPTDSXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-13-11-18(19(27)25-15-7-8-16(21)17(22)12-15)26-20(24-13)23-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide?
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 372.42 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109323370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).