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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Related Compounds

3-(2-chlorobenzyl)-2-thioxo-2,3-dihydropteridin-4(1H)-one
CID 2138513
6-(4-chlorophenyl)-2,4(1H,3H)-pteridinedione
CID 322847
1-(2-chlorobenzyl)-3,7-dimethyl-8-[4-(pyridin-2-yl)piperazin-1-yl]-3,7-dihydro-1H-purine-2,6-dione
CID 659920
6-(Benzylamino)-1,3-dimethylpteridine-2,4-dione
CID 2312372
3-[(2-chlorophenyl)methyl]-1-[(3-fluorophenyl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 16010767
6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethylpteridine-2,4-dione
CID 44603285
7-[(2-Chlorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
CID 1303062
1,3-Dimethyl-6-phenylpteridine-2,4(1H,3H)-dione
CID 323059
US9656988, Example 322
CID 118115091
3-[(2-Chlorophenyl)methylamino]pyrazine-2-carboxamide
CID 145998486
3-[(2-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 16010765
7-[(2-Chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 666050

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).