1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione

C14H9ClFN3O2 — CID 80656794

IUPAC1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione
SMILESCc1cc(Cl)nc(CN2C(=O)C(=O)c3cc(F)ccc32)n1
InChIInChI=1S/C14H9ClFN3O2/c1-7-4-11(15)18-12(17-7)6-19-10-3-2-8(16)5-9(10)13(20)14(19)21/h2-5H,6H2,1H3
InChIKeyIFZBWXVCDVGXLI-UHFFFAOYSA-N
MW305.70 g/mol
LogP2.31
Rot. Bonds2

About 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione

1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione (PubChem CID 80656794) has the molecular formula C14H9ClFN3O2 and a molecular weight of 305.70 g/mol. Its IUPAC name is 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione
PubChem CID80656794
Molecular FormulaC14H9ClFN3O2
Molecular Weight305.70 g/mol
Exact Mass305.04
IUPAC Name1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione
SMILESCc1cc(Cl)nc(CN2C(=O)C(=O)c3cc(F)ccc32)n1
InChIInChI=1S/C14H9ClFN3O2/c1-7-4-11(15)18-12(17-7)6-19-10-3-2-8(16)5-9(10)13(20)14(19)21/h2-5H,6H2,1H3
InChIKeyIFZBWXVCDVGXLI-UHFFFAOYSA-N
XLogP2.31
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione?
The IUPAC name of 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione (CID 80656794) is 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione.
What is the SMILES notation for 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione?
The canonical SMILES for 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione is Cc1cc(Cl)nc(CN2C(=O)C(=O)c3cc(F)ccc32)n1.
What is the InChIKey of 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione?
The InChIKey is IFZBWXVCDVGXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O2/c1-7-4-11(15)18-12(17-7)6-19-10-3-2-8(16)5-9(10)13(20)14(19)21/h2-5H,6H2,1H3.
What are the key properties of 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione?
1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione has a molecular weight of 305.70 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-5-fluoroindole-2,3-dione is sourced from PubChem (CID 80656794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).