2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C24H22ClFN6O3 — CID 176510681

IUPAC2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCCN1CCN(c2c(-c3ccc(F)c(Cl)c3)c(=O)n(-c3cncc(C)c3)c(=O)n2CC#N)CC1=O
InChIInChI=1S/C24H22ClFN6O3/c1-3-29-8-9-30(14-20(29)33)22-21(16-4-5-19(26)18(25)11-16)23(34)32(24(35)31(22)7-6-27)17-10-15(2)12-28-13-17/h4-5,10-13H,3,7-9,14H2,1-2H3
InChIKeyHTKOSKFKKGVDGA-UHFFFAOYSA-N
MW496.93 g/mol
LogP2.35
Rot. Bonds5

About 2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510681) has the molecular formula C24H22ClFN6O3 and a molecular weight of 496.93 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID176510681
Molecular FormulaC24H22ClFN6O3
Molecular Weight496.93 g/mol
Exact Mass496.14
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCCN1CCN(c2c(-c3ccc(F)c(Cl)c3)c(=O)n(-c3cncc(C)c3)c(=O)n2CC#N)CC1=O
InChIInChI=1S/C24H22ClFN6O3/c1-3-29-8-9-30(14-20(29)33)22-21(16-4-5-19(26)18(25)11-16)23(34)32(24(35)31(22)7-6-27)17-10-15(2)12-28-13-17/h4-5,10-13H,3,7-9,14H2,1-2H3
InChIKeyHTKOSKFKKGVDGA-UHFFFAOYSA-N
XLogP2.35
TPSA104.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510681) is 2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is CCN1CCN(c2c(-c3ccc(F)c(Cl)c3)c(=O)n(-c3cncc(C)c3)c(=O)n2CC#N)CC1=O.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is HTKOSKFKKGVDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O3/c1-3-29-8-9-30(14-20(29)33)22-21(16-4-5-19(26)18(25)11-16)23(34)32(24(35)31(22)7-6-27)17-10-15(2)12-28-13-17/h4-5,10-13H,3,7-9,14H2,1-2H3.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 496.93 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).