1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone

C16H19ClFN5O — CID 163691563

IUPAC1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone
SMILESC/C=N/C(CC)(CC)c1nc(-c2ncc(F)c(Cl)n2)cn1C(C)=O
InChIInChI=1S/C16H19ClFN5O/c1-5-16(6-2,20-7-3)15-21-12(9-23(15)10(4)24)14-19-8-11(18)13(17)22-14/h7-9H,5-6H2,1-4H3/b20-7+
InChIKeyJTJXDYGIIQTWOC-IFRROFPPSA-N
MW351.81 g/mol
LogP3.90
Rot. Bonds5

About 1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone

1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone (PubChem CID 163691563) has the molecular formula C16H19ClFN5O and a molecular weight of 351.81 g/mol. Its IUPAC name is 1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone
PubChem CID163691563
Molecular FormulaC16H19ClFN5O
Molecular Weight351.81 g/mol
Exact Mass351.13
IUPAC Name1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone
SMILESC/C=N/C(CC)(CC)c1nc(-c2ncc(F)c(Cl)n2)cn1C(C)=O
InChIInChI=1S/C16H19ClFN5O/c1-5-16(6-2,20-7-3)15-21-12(9-23(15)10(4)24)14-19-8-11(18)13(17)22-14/h7-9H,5-6H2,1-4H3/b20-7+
InChIKeyJTJXDYGIIQTWOC-IFRROFPPSA-N
XLogP3.90
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-Chloro-5-fluoropyrimidin-2-yl)-2-(1,1-diiodoethyl)imidazol-1-yl]ethanone
CID 132002350
4,6-Dichloro-5-fluoro-2-(3-propylimidazol-4-yl)pyrimidine
CID 80550786
1-[4-(4-Chloro-5-fluoropyrimidin-2-yl)-2-propan-2-ylimidazol-1-yl]ethanone
CID 158083569
1-[4-(4-Amino-5-fluoropyrimidin-2-yl)-2-propan-2-ylimidazol-1-yl]ethanone
CID 158083571
4-Chloro-5-fluoro-2-(1-methyl-2-propan-2-ylimidazol-4-yl)pyrimidine
CID 159993536
1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone
CID 164578391

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone (CID 163691563) is 1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone is C/C=N/C(CC)(CC)c1nc(-c2ncc(F)c(Cl)n2)cn1C(C)=O.
What is the InChIKey of 1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone?
The InChIKey is JTJXDYGIIQTWOC-IFRROFPPSA-N. The full InChI is InChI=1S/C16H19ClFN5O/c1-5-16(6-2,20-7-3)15-21-12(9-23(15)10(4)24)14-19-8-11(18)13(17)22-14/h7-9H,5-6H2,1-4H3/b20-7+.
What are the key properties of 1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone?
1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone has a molecular weight of 351.81 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-5-fluoropyrimidin-2-yl)-2-[3-(ethylideneamino)pentan-3-yl]imidazol-1-yl]ethanone is sourced from PubChem (CID 163691563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).