2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one

C11H12ClF3N4O — CID 87914864

IUPAC2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one
SMILESCC(C)N1c2nc(Cl)ncc2NC(=O)C1CC(F)(F)F
InChIInChI=1S/C11H12ClF3N4O/c1-5(2)19-7(3-11(13,14)15)9(20)17-6-4-16-10(12)18-8(6)19/h4-5,7H,3H2,1-2H3,(H,17,20)
InChIKeyAPBNRMGZLBKYIJ-UHFFFAOYSA-N
MW308.69 g/mol
LogP2.62
Rot. Bonds2

About 2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one

2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one (PubChem CID 87914864) has the molecular formula C11H12ClF3N4O and a molecular weight of 308.69 g/mol. Its IUPAC name is 2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one
PubChem CID87914864
Molecular FormulaC11H12ClF3N4O
Molecular Weight308.69 g/mol
Exact Mass308.07
IUPAC Name2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one
SMILESCC(C)N1c2nc(Cl)ncc2NC(=O)C1CC(F)(F)F
InChIInChI=1S/C11H12ClF3N4O/c1-5(2)19-7(3-11(13,14)15)9(20)17-6-4-16-10(12)18-8(6)19/h4-5,7H,3H2,1-2H3,(H,17,20)
InChIKeyAPBNRMGZLBKYIJ-UHFFFAOYSA-N
XLogP2.62
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one?
The IUPAC name of 2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one (CID 87914864) is 2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one is CC(C)N1c2nc(Cl)ncc2NC(=O)C1CC(F)(F)F.
What is the InChIKey of 2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one?
The InChIKey is APBNRMGZLBKYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N4O/c1-5(2)19-7(3-11(13,14)15)9(20)17-6-4-16-10(12)18-8(6)19/h4-5,7H,3H2,1-2H3,(H,17,20).
What are the key properties of 2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one?
2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one has a molecular weight of 308.69 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropteridin-6-one is sourced from PubChem (CID 87914864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).