2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

C12H11ClF6N4O — CID 58405906

IUPAC2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(Cl)ncc21
InChIInChI=1S/C12H11ClF6N4O/c1-22-7-5-20-10(13)21-8(7)23(3-2-11(14,15)16)6(9(22)24)4-12(17,18)19/h5-6H,2-4H2,1H3
InChIKeyGAXRKIWPBDBRDN-UHFFFAOYSA-N
MW376.69 g/mol
LogP3.19
Rot. Bonds3

About 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (PubChem CID 58405906) has the molecular formula C12H11ClF6N4O and a molecular weight of 376.69 g/mol. Its IUPAC name is 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
PubChem CID58405906
Molecular FormulaC12H11ClF6N4O
Molecular Weight376.69 g/mol
Exact Mass376.05
IUPAC Name2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(Cl)ncc21
InChIInChI=1S/C12H11ClF6N4O/c1-22-7-5-20-10(13)21-8(7)23(3-2-11(14,15)16)6(9(22)24)4-12(17,18)19/h5-6H,2-4H2,1H3
InChIKeyGAXRKIWPBDBRDN-UHFFFAOYSA-N
XLogP3.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.69
LogP ≤ 53.19
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-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The IUPAC name of 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (CID 58405906) is 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.
What is the SMILES notation for 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The canonical SMILES for 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is CN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The InChIKey is GAXRKIWPBDBRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF6N4O/c1-22-7-5-20-10(13)21-8(7)23(3-2-11(14,15)16)6(9(22)24)4-12(17,18)19/h5-6H,2-4H2,1H3.
What are the key properties of 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one has a molecular weight of 376.69 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is sourced from PubChem (CID 58405906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).