2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C25H25ClFN5O3 — CID 176510633

IUPAC2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cc(-n2c(=O)c(-c3ccc(F)c(Cl)c3)c(N3CCC(C)(C)CC3)n(CC#N)c2=O)cc(=O)[nH]1
InChIInChI=1S/C25H25ClFN5O3/c1-15-12-17(14-20(33)29-15)32-23(34)21(16-4-5-19(27)18(26)13-16)22(31(11-8-28)24(32)35)30-9-6-25(2,3)7-10-30/h4-5,12-14H,6-7,9-11H2,1-3H3,(H,29,33)
InChIKeyMPBQLSXNXBSBIQ-UHFFFAOYSA-N
MW497.96 g/mol
LogP3.61
Rot. Bonds4

About 2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510633) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID176510633
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cc(-n2c(=O)c(-c3ccc(F)c(Cl)c3)c(N3CCC(C)(C)CC3)n(CC#N)c2=O)cc(=O)[nH]1
InChIInChI=1S/C25H25ClFN5O3/c1-15-12-17(14-20(33)29-15)32-23(34)21(16-4-5-19(27)18(26)13-16)22(31(11-8-28)24(32)35)30-9-6-25(2,3)7-10-30/h4-5,12-14H,6-7,9-11H2,1-3H3,(H,29,33)
InChIKeyMPBQLSXNXBSBIQ-UHFFFAOYSA-N
XLogP3.61
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510733
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
2-[6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510714
2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510607
2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510616
2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510492
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-cyclopropyl-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510829
5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile
CID 176510813
2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510852
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 170272111
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510833
5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-methyl-1-(2-oxopropyl)pyrimidine-2,4-dione
CID 176510883

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510633) is 2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cc(-n2c(=O)c(-c3ccc(F)c(Cl)c3)c(N3CCC(C)(C)CC3)n(CC#N)c2=O)cc(=O)[nH]1.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is MPBQLSXNXBSBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-15-12-17(14-20(33)29-15)32-23(34)21(16-4-5-19(27)18(26)13-16)22(31(11-8-28)24(32)35)30-9-6-25(2,3)7-10-30/h4-5,12-14H,6-7,9-11H2,1-3H3,(H,29,33).
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 497.96 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).