2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide

C17H16ClFN6O — CID 56919507

IUPAC2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1nccn1-c1cc(NCCNC(=O)c2ccc(F)cc2Cl)ncn1
InChIInChI=1S/C17H16ClFN6O/c1-11-20-6-7-25(11)16-9-15(23-10-24-16)21-4-5-22-17(26)13-3-2-12(19)8-14(13)18/h2-3,6-10H,4-5H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyVYEXOHCYFSMAIH-UHFFFAOYSA-N
MW374.81 g/mol
LogP2.61
Rot. Bonds6

About 2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide

2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 56919507) has the molecular formula C17H16ClFN6O and a molecular weight of 374.81 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID56919507
Molecular FormulaC17H16ClFN6O
Molecular Weight374.81 g/mol
Exact Mass374.11
IUPAC Name2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1nccn1-c1cc(NCCNC(=O)c2ccc(F)cc2Cl)ncn1
InChIInChI=1S/C17H16ClFN6O/c1-11-20-6-7-25(11)16-9-15(23-10-24-16)21-4-5-22-17(26)13-3-2-12(19)8-14(13)18/h2-3,6-10H,4-5H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyVYEXOHCYFSMAIH-UHFFFAOYSA-N
XLogP2.61
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 56919908
4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919538
2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122290885
2-(2-fluorophenoxy)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122290837
5-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122290860
3-fluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56699295
4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
CID 122290901
2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide
CID 71800122
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074231
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(3-methylphenyl)acetamide
CID 122290839
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide
CID 121073719
(E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide
CID 122290942

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide (CID 56919507) is 2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide is Cc1nccn1-c1cc(NCCNC(=O)c2ccc(F)cc2Cl)ncn1.
What is the InChIKey of 2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is VYEXOHCYFSMAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN6O/c1-11-20-6-7-25(11)16-9-15(23-10-24-16)21-4-5-22-17(26)13-3-2-12(19)8-14(13)18/h2-3,6-10H,4-5H2,1H3,(H,22,26)(H,21,23,24).
What are the key properties of 2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 374.81 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 56919507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).