2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile

C21H19ClFN5O3 — CID 58578750

IUPAC2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CC#N)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C21H19ClFN5O3/c1-13(2)31-18-8-7-16(11-17(18)23)25-19-26-20(29)27(10-9-24)21(30)28(19)12-14-3-5-15(22)6-4-14/h3-8,11,13H,10,12H2,1-2H3,(H,25,26,29)
InChIKeySHZBDZQJVOICIK-UHFFFAOYSA-N
MW443.87 g/mol
LogP3.30
Rot. Bonds7

About 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile

2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile (PubChem CID 58578750) has the molecular formula C21H19ClFN5O3 and a molecular weight of 443.87 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile
PubChem CID58578750
Molecular FormulaC21H19ClFN5O3
Molecular Weight443.87 g/mol
Exact Mass443.12
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CC#N)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C21H19ClFN5O3/c1-13(2)31-18-8-7-16(11-17(18)23)25-19-26-20(29)27(10-9-24)21(30)28(19)12-14-3-5-15(22)6-4-14/h3-8,11,13H,10,12H2,1-2H3,(H,25,26,29)
InChIKeySHZBDZQJVOICIK-UHFFFAOYSA-N
XLogP3.30
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile (CID 58578750) is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile is CC(C)Oc1ccc(Nc2nc(=O)n(CC#N)c(=O)n2Cc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile?
The InChIKey is SHZBDZQJVOICIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O3/c1-13(2)31-18-8-7-16(11-17(18)23)25-19-26-20(29)27(10-9-24)21(30)28(19)12-14-3-5-15(22)6-4-14/h3-8,11,13H,10,12H2,1-2H3,(H,25,26,29).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile?
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile has a molecular weight of 443.87 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetonitrile is sourced from PubChem (CID 58578750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).