2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one

C13H19ClN4O — CID 23530628

IUPAC2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one
SMILESCC(C)CCN1c2nc(Cl)ncc2N(C)C(=O)C1C
InChIInChI=1S/C13H19ClN4O/c1-8(2)5-6-18-9(3)12(19)17(4)10-7-15-13(14)16-11(10)18/h7-9H,5-6H2,1-4H3
InChIKeyLLRYVQACCPOFLA-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.35
Rot. Bonds3

About 2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one

2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one (PubChem CID 23530628) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one
PubChem CID23530628
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one
SMILESCC(C)CCN1c2nc(Cl)ncc2N(C)C(=O)C1C
InChIInChI=1S/C13H19ClN4O/c1-8(2)5-6-18-9(3)12(19)17(4)10-7-15-13(14)16-11(10)18/h7-9H,5-6H2,1-4H3
InChIKeyLLRYVQACCPOFLA-UHFFFAOYSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one?
The IUPAC name of 2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one (CID 23530628) is 2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one.
What is the SMILES notation for 2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one?
The canonical SMILES for 2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one is CC(C)CCN1c2nc(Cl)ncc2N(C)C(=O)C1C.
What is the InChIKey of 2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one?
The InChIKey is LLRYVQACCPOFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-8(2)5-6-18-9(3)12(19)17(4)10-7-15-13(14)16-11(10)18/h7-9H,5-6H2,1-4H3.
What are the key properties of 2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one?
2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one has a molecular weight of 282.77 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one is sourced from PubChem (CID 23530628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).