2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one

C12H14ClF3N4O — CID 58415723

IUPAC2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one
SMILESCC(C)N1c2nc(Cl)ncc2N(C)C(=O)C1CC(F)(F)F
InChIInChI=1S/C12H14ClF3N4O/c1-6(2)20-7(4-12(14,15)16)10(21)19(3)8-5-17-11(13)18-9(8)20/h5-7H,4H2,1-3H3
InChIKeyQHOFBEBRBBWUIO-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.64
Rot. Bonds2

About 2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one

2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one (PubChem CID 58415723) has the molecular formula C12H14ClF3N4O and a molecular weight of 322.72 g/mol. Its IUPAC name is 2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one
PubChem CID58415723
Molecular FormulaC12H14ClF3N4O
Molecular Weight322.72 g/mol
Exact Mass322.08
IUPAC Name2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one
SMILESCC(C)N1c2nc(Cl)ncc2N(C)C(=O)C1CC(F)(F)F
InChIInChI=1S/C12H14ClF3N4O/c1-6(2)20-7(4-12(14,15)16)10(21)19(3)8-5-17-11(13)18-9(8)20/h5-7H,4H2,1-3H3
InChIKeyQHOFBEBRBBWUIO-UHFFFAOYSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one?
The IUPAC name of 2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one (CID 58415723) is 2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one.
What is the SMILES notation for 2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one?
The canonical SMILES for 2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one is CC(C)N1c2nc(Cl)ncc2N(C)C(=O)C1CC(F)(F)F.
What is the InChIKey of 2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one?
The InChIKey is QHOFBEBRBBWUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4O/c1-6(2)20-7(4-12(14,15)16)10(21)19(3)8-5-17-11(13)18-9(8)20/h5-7H,4H2,1-3H3.
What are the key properties of 2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one?
2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one has a molecular weight of 322.72 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-7H-pteridin-6-one is sourced from PubChem (CID 58415723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).