4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile

C20H18ClN5O2 — CID 58578500

IUPAC4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCC(C)n1c(=O)nc(Nc2ccc(C#N)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H18ClN5O2/c1-13(2)26-19(27)24-18(23-17-9-5-14(11-22)6-10-17)25(20(26)28)12-15-3-7-16(21)8-4-15/h3-10,13H,12H2,1-2H3,(H,23,24,27)
InChIKeyNZRBAYNKFGYVJA-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.30
Rot. Bonds5

About 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 58578500) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID58578500
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Name4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCC(C)n1c(=O)nc(Nc2ccc(C#N)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H18ClN5O2/c1-13(2)26-19(27)24-18(23-17-9-5-14(11-22)6-10-17)25(20(26)28)12-15-3-7-16(21)8-4-15/h3-10,13H,12H2,1-2H3,(H,23,24,27)
InChIKeyNZRBAYNKFGYVJA-UHFFFAOYSA-N
XLogP3.30
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile (CID 58578500) is 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile is CC(C)n1c(=O)nc(Nc2ccc(C#N)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is NZRBAYNKFGYVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-13(2)26-19(27)24-18(23-17-9-5-14(11-22)6-10-17)25(20(26)28)12-15-3-7-16(21)8-4-15/h3-10,13H,12H2,1-2H3,(H,23,24,27).
What are the key properties of 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 395.85 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 58578500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).