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

C12H17ClN4O — CID 23530627

IUPAC2-chloro-5,7-dimethyl-8-(2-methylpropyl)-7H-pteridin-6-one
SMILESCC(C)CN1c2nc(Cl)ncc2N(C)C(=O)C1C
InChIInChI=1S/C12H17ClN4O/c1-7(2)6-17-8(3)11(18)16(4)9-5-14-12(13)15-10(9)17/h5,7-8H,6H2,1-4H3
InChIKeyDOMUGPDTXLMYTR-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.96
Rot. Bonds2

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

2-chloro-5,7-dimethyl-8-(2-methylpropyl)-7H-pteridin-6-one (PubChem CID 23530627) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 2-chloro-5,7-dimethyl-8-(2-methylpropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name2-chloro-5,7-dimethyl-8-(2-methylpropyl)-7H-pteridin-6-one
PubChem CID23530627
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name2-chloro-5,7-dimethyl-8-(2-methylpropyl)-7H-pteridin-6-one
SMILESCC(C)CN1c2nc(Cl)ncc2N(C)C(=O)C1C
InChIInChI=1S/C12H17ClN4O/c1-7(2)6-17-8(3)11(18)16(4)9-5-14-12(13)15-10(9)17/h5,7-8H,6H2,1-4H3
InChIKeyDOMUGPDTXLMYTR-UHFFFAOYSA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.96
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-(2-methylpropyl)-7H-pteridin-6-one?
The IUPAC name of 2-chloro-5,7-dimethyl-8-(2-methylpropyl)-7H-pteridin-6-one (CID 23530627) is 2-chloro-5,7-dimethyl-8-(2-methylpropyl)-7H-pteridin-6-one.
What is the SMILES notation for 2-chloro-5,7-dimethyl-8-(2-methylpropyl)-7H-pteridin-6-one?
The canonical SMILES for 2-chloro-5,7-dimethyl-8-(2-methylpropyl)-7H-pteridin-6-one is CC(C)CN1c2nc(Cl)ncc2N(C)C(=O)C1C.
What is the InChIKey of 2-chloro-5,7-dimethyl-8-(2-methylpropyl)-7H-pteridin-6-one?
The InChIKey is DOMUGPDTXLMYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-7(2)6-17-8(3)11(18)16(4)9-5-14-12(13)15-10(9)17/h5,7-8H,6H2,1-4H3.
What are the key properties of 2-chloro-5,7-dimethyl-8-(2-methylpropyl)-7H-pteridin-6-one?
2-chloro-5,7-dimethyl-8-(2-methylpropyl)-7H-pteridin-6-one has a molecular weight of 268.75 g/mol, XLogP of 1.96, 2 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-(2-methylpropyl)-7H-pteridin-6-one is sourced from PubChem (CID 23530627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).