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

C12H14ClF3N4O — CID 87914873

IUPAC2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one
SMILESCCC1(C)C(=O)Nc2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C12H14ClF3N4O/c1-3-11(2)9(21)18-7-6-17-10(13)19-8(7)20(11)5-4-12(14,15)16/h6H,3-5H2,1-2H3,(H,18,21)
InChIKeyDRNHSAQFEPRYTI-UHFFFAOYSA-N
MW322.72 g/mol
LogP3.01
Rot. Bonds3

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

2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one (PubChem CID 87914873) has the molecular formula C12H14ClF3N4O and a molecular weight of 322.72 g/mol. Its IUPAC name is 2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one.

Molecular Properties

Compound Name2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one
PubChem CID87914873
Molecular FormulaC12H14ClF3N4O
Molecular Weight322.72 g/mol
Exact Mass322.08
IUPAC Name2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one
SMILESCCC1(C)C(=O)Nc2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C12H14ClF3N4O/c1-3-11(2)9(21)18-7-6-17-10(13)19-8(7)20(11)5-4-12(14,15)16/h6H,3-5H2,1-2H3,(H,18,21)
InChIKeyDRNHSAQFEPRYTI-UHFFFAOYSA-N
XLogP3.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one?
The IUPAC name of 2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one (CID 87914873) is 2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one.
What is the SMILES notation for 2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one?
The canonical SMILES for 2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one is CCC1(C)C(=O)Nc2cnc(Cl)nc2N1CCC(F)(F)F.
What is the InChIKey of 2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one?
The InChIKey is DRNHSAQFEPRYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4O/c1-3-11(2)9(21)18-7-6-17-10(13)19-8(7)20(11)5-4-12(14,15)16/h6H,3-5H2,1-2H3,(H,18,21).
What are the key properties of 2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one?
2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one has a molecular weight of 322.72 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-ethyl-7-methyl-8-(3,3,3-trifluoropropyl)-5H-pteridin-6-one is sourced from PubChem (CID 87914873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).