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

C12H14ClF3N4O — CID 58405903

IUPAC2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C12H14ClF3N4O/c1-3-7-10(21)19(2)8-6-17-11(13)18-9(8)20(7)5-4-12(14,15)16/h6-7H,3-5H2,1-2H3
InChIKeyYHCHNABGLIFHCK-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.64
Rot. Bonds3

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

2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (PubChem CID 58405903) has the molecular formula C12H14ClF3N4O and a molecular weight of 322.72 g/mol. Its IUPAC name is 2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
PubChem CID58405903
Molecular FormulaC12H14ClF3N4O
Molecular Weight322.72 g/mol
Exact Mass322.08
IUPAC Name2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C12H14ClF3N4O/c1-3-7-10(21)19(2)8-6-17-11(13)18-9(8)20(7)5-4-12(14,15)16/h6-7H,3-5H2,1-2H3
InChIKeyYHCHNABGLIFHCK-UHFFFAOYSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The IUPAC name of 2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (CID 58405903) is 2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.
What is the SMILES notation for 2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The canonical SMILES for 2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is CCC1C(=O)N(C)c2cnc(Cl)nc2N1CCC(F)(F)F.
What is the InChIKey of 2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The InChIKey is YHCHNABGLIFHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4O/c1-3-7-10(21)19(2)8-6-17-11(13)18-9(8)20(7)5-4-12(14,15)16/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one has a molecular weight of 322.72 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is sourced from PubChem (CID 58405903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).