6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione

C21H16ClFN4O2 — CID 135379077

IUPAC6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione
SMILESCC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2nc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C21H16ClFN4O2/c1-11(2)12-7-4-6-10-15(12)27-19-17(20(28)26-21(27)29)24-18(22)16(25-19)13-8-3-5-9-14(13)23/h3-11H,1-2H3,(H,26,28,29)
InChIKeyBLVGCUBJOXTGPM-UHFFFAOYSA-N
MW410.84 g/mol
LogP4.05
Rot. Bonds3

About 6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione

6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione (PubChem CID 135379077) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione.

Molecular Properties

Compound Name6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione
PubChem CID135379077
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione
SMILESCC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2nc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C21H16ClFN4O2/c1-11(2)12-7-4-6-10-15(12)27-19-17(20(28)26-21(27)29)24-18(22)16(25-19)13-8-3-5-9-14(13)23/h3-11H,1-2H3,(H,26,28,29)
InChIKeyBLVGCUBJOXTGPM-UHFFFAOYSA-N
XLogP4.05
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione?
The IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione (CID 135379077) is 6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione.
What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione?
The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione is CC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2nc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione?
The InChIKey is BLVGCUBJOXTGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-11(2)12-7-4-6-10-15(12)27-19-17(20(28)26-21(27)29)24-18(22)16(25-19)13-8-3-5-9-14(13)23/h3-11H,1-2H3,(H,26,28,29).
What are the key properties of 6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione?
6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione has a molecular weight of 410.84 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pteridine-2,4-dione is sourced from PubChem (CID 135379077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).