3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione

C20H14ClFN4O2 — CID 27372860

IUPAC3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione
SMILESO=c1c2nccnc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H14ClFN4O2/c21-15-7-4-8-16(22)14(15)12-25-18-17(23-9-10-24-18)19(27)26(20(25)28)11-13-5-2-1-3-6-13/h1-10H,11-12H2
InChIKeyODCCIZMNBUGNMV-UHFFFAOYSA-N
MW396.81 g/mol
LogP2.84
Rot. Bonds4

About 3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione

3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione (PubChem CID 27372860) has the molecular formula C20H14ClFN4O2 and a molecular weight of 396.81 g/mol. Its IUPAC name is 3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione
PubChem CID27372860
Molecular FormulaC20H14ClFN4O2
Molecular Weight396.81 g/mol
Exact Mass396.08
IUPAC Name3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione
SMILESO=c1c2nccnc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H14ClFN4O2/c21-15-7-4-8-16(22)14(15)12-25-18-17(23-9-10-24-18)19(27)26(20(25)28)11-13-5-2-1-3-6-13/h1-10H,11-12H2
InChIKeyODCCIZMNBUGNMV-UHFFFAOYSA-N
XLogP2.84
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione?
The IUPAC name of 3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione (CID 27372860) is 3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione.
What is the SMILES notation for 3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione?
The canonical SMILES for 3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione is O=c1c2nccnc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione?
The InChIKey is ODCCIZMNBUGNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O2/c21-15-7-4-8-16(22)14(15)12-25-18-17(23-9-10-24-18)19(27)26(20(25)28)11-13-5-2-1-3-6-13/h1-10H,11-12H2.
What are the key properties of 3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione?
3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione has a molecular weight of 396.81 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione is sourced from PubChem (CID 27372860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).