N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide

C20H23FN4O — CID 109323473

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCC2=CCCCC2)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C20H23FN4O/c1-14-12-18(19(26)22-11-10-15-6-3-2-4-7-15)25-20(23-14)24-17-9-5-8-16(21)13-17/h5-6,8-9,12-13H,2-4,7,10-11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyXMWVZZAGLDYQIT-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.29
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide (PubChem CID 109323473) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
PubChem CID109323473
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCC2=CCCCC2)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C20H23FN4O/c1-14-12-18(19(26)22-11-10-15-6-3-2-4-7-15)25-20(23-14)24-17-9-5-8-16(21)13-17/h5-6,8-9,12-13H,2-4,7,10-11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyXMWVZZAGLDYQIT-UHFFFAOYSA-N
XLogP4.29
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.29
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

2-anilino-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323426
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-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323403
N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide
CID 109342721
N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318871
2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323392
2-(cycloheptylamino)-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323416
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109323462
2-(3-fluoroanilino)-6-methyl-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327761
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323407
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109323394

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide (CID 109323473) is N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCCC2=CCCCC2)nc(Nc2cccc(F)c2)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is XMWVZZAGLDYQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O/c1-14-12-18(19(26)22-11-10-15-6-3-2-4-7-15)25-20(23-14)24-17-9-5-8-16(21)13-17/h5-6,8-9,12-13H,2-4,7,10-11H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 4.29, 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]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109323473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).