2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide

C18H18ClFN6O — CID 56919908

IUPAC2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
SMILESCc1ncn(-c2cc(NCCNC(=O)c3ccc(F)cc3Cl)ncn2)c1C
InChIInChI=1S/C18H18ClFN6O/c1-11-12(2)26(10-25-11)17-8-16(23-9-24-17)21-5-6-22-18(27)14-4-3-13(20)7-15(14)19/h3-4,7-10H,5-6H2,1-2H3,(H,22,27)(H,21,23,24)
InChIKeyHKAHFPZZGMPVLX-UHFFFAOYSA-N
MW388.83 g/mol
LogP2.91
Rot. Bonds6

About 2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide

2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide (PubChem CID 56919908) has the molecular formula C18H18ClFN6O and a molecular weight of 388.83 g/mol. Its IUPAC name is 2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
PubChem CID56919908
Molecular FormulaC18H18ClFN6O
Molecular Weight388.83 g/mol
Exact Mass388.12
IUPAC Name2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
SMILESCc1ncn(-c2cc(NCCNC(=O)c3ccc(F)cc3Cl)ncn2)c1C
InChIInChI=1S/C18H18ClFN6O/c1-11-12(2)26(10-25-11)17-8-16(23-9-24-17)21-5-6-22-18(27)14-4-3-13(20)7-15(14)19/h3-4,7-10H,5-6H2,1-2H3,(H,22,27)(H,21,23,24)
InChIKeyHKAHFPZZGMPVLX-UHFFFAOYSA-N
XLogP2.91
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 52.91
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-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919507
2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide
CID 122328809
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,5-dimethylbenzamide
CID 122328563
N-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,4-difluorobenzamide
CID 56920464
1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 122328643
3-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56922378
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 122328733
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 122328709
2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzamide
CID 70703079
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 122328666
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-fluorophenoxy)propanamide
CID 122328808
4-(dimethylamino)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328717

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide (CID 56919908) is 2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide is Cc1ncn(-c2cc(NCCNC(=O)c3ccc(F)cc3Cl)ncn2)c1C.
What is the InChIKey of 2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide?
The InChIKey is HKAHFPZZGMPVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O/c1-11-12(2)26(10-25-11)17-8-16(23-9-24-17)21-5-6-22-18(27)14-4-3-13(20)7-15(14)19/h3-4,7-10H,5-6H2,1-2H3,(H,22,27)(H,21,23,24).
What are the key properties of 2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide?
2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide has a molecular weight of 388.83 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 56919908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).