2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C21H16Cl2F2N4O2 — CID 170272136

IUPAC2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCC(C)(F)Cc1c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c(=O)n1CC#N
InChIInChI=1S/C21H16Cl2F2N4O2/c1-21(2,25)9-17-18(12-3-4-16(24)15(23)7-12)19(30)29(20(31)28(17)6-5-26)14-8-13(22)10-27-11-14/h3-4,7-8,10-11H,6,9H2,1-2H3
InChIKeyCXWHWBBAENEKFG-UHFFFAOYSA-N
MW465.29 g/mol
LogP4.32
Rot. Bonds5

About 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 170272136) has the molecular formula C21H16Cl2F2N4O2 and a molecular weight of 465.29 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID170272136
Molecular FormulaC21H16Cl2F2N4O2
Molecular Weight465.29 g/mol
Exact Mass464.06
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCC(C)(F)Cc1c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c(=O)n1CC#N
InChIInChI=1S/C21H16Cl2F2N4O2/c1-21(2,25)9-17-18(12-3-4-16(24)15(23)7-12)19(30)29(20(31)28(17)6-5-26)14-8-13(22)10-27-11-14/h3-4,7-8,10-11H,6,9H2,1-2H3
InChIKeyCXWHWBBAENEKFG-UHFFFAOYSA-N
XLogP4.32
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 170272136) is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is CC(C)(F)Cc1c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c(=O)n1CC#N.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is CXWHWBBAENEKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N4O2/c1-21(2,25)9-17-18(12-3-4-16(24)15(23)7-12)19(30)29(20(31)28(17)6-5-26)14-8-13(22)10-27-11-14/h3-4,7-8,10-11H,6,9H2,1-2H3.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 465.29 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 170272136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).