1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone

C21H16ClFIN5O — CID 118283955

IUPAC1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(Cn2ccnc2I)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C21H16ClFIN5O/c1-12(30)18-17(11-29-9-8-26-21(29)24)27-20(16-4-2-3-7-25-16)28-19(18)14-6-5-13(23)10-15(14)22/h2-10,19H,11H2,1H3,(H,27,28)
InChIKeyGEEAQCILZUGMMZ-UHFFFAOYSA-N
MW535.75 g/mol
LogP4.31
Rot. Bonds5

About 1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone

1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone (PubChem CID 118283955) has the molecular formula C21H16ClFIN5O and a molecular weight of 535.75 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone
PubChem CID118283955
Molecular FormulaC21H16ClFIN5O
Molecular Weight535.75 g/mol
Exact Mass535.01
IUPAC Name1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(Cn2ccnc2I)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C21H16ClFIN5O/c1-12(30)18-17(11-29-9-8-26-21(29)24)27-20(16-4-2-3-7-25-16)28-19(18)14-6-5-13(23)10-15(14)22/h2-10,19H,11H2,1H3,(H,27,28)
InChIKeyGEEAQCILZUGMMZ-UHFFFAOYSA-N
XLogP4.31
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.75
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone (CID 118283955) is 1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone is CC(=O)C1=C(Cn2ccnc2I)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of 1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone?
The InChIKey is GEEAQCILZUGMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFIN5O/c1-12(30)18-17(11-29-9-8-26-21(29)24)27-20(16-4-2-3-7-25-16)28-19(18)14-6-5-13(23)10-15(14)22/h2-10,19H,11H2,1H3,(H,27,28).
What are the key properties of 1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone?
1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone has a molecular weight of 535.75 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 118283955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).