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

C14H17ClF2N4O — CID 71603098

IUPAC2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(Cl)nc2N1C1CCC(F)(F)C1
InChIInChI=1S/C14H17ClF2N4O/c1-3-9-12(22)20(2)10-7-18-13(15)19-11(10)21(9)8-4-5-14(16,17)6-8/h7-9H,3-6H2,1-2H3
InChIKeyJAVXOHKAALBEQH-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.88
Rot. Bonds2

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

2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one (PubChem CID 71603098) has the molecular formula C14H17ClF2N4O and a molecular weight of 330.77 g/mol. Its IUPAC name is 2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one
PubChem CID71603098
Molecular FormulaC14H17ClF2N4O
Molecular Weight330.77 g/mol
Exact Mass330.11
IUPAC Name2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(Cl)nc2N1C1CCC(F)(F)C1
InChIInChI=1S/C14H17ClF2N4O/c1-3-9-12(22)20(2)10-7-18-13(15)19-11(10)21(9)8-4-5-14(16,17)6-8/h7-9H,3-6H2,1-2H3
InChIKeyJAVXOHKAALBEQH-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one?
The IUPAC name of 2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one (CID 71603098) is 2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for 2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one?
The canonical SMILES for 2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one is CCC1C(=O)N(C)c2cnc(Cl)nc2N1C1CCC(F)(F)C1.
What is the InChIKey of 2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one?
The InChIKey is JAVXOHKAALBEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N4O/c1-3-9-12(22)20(2)10-7-18-13(15)19-11(10)21(9)8-4-5-14(16,17)6-8/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one?
2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one has a molecular weight of 330.77 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(3,3-difluorocyclopentyl)-7-ethyl-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 71603098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).