2,7-dimethyl-3H-pteridin-4-one

C8H8N4O — CID 135822589

IUPAC2,7-dimethyl-3H-pteridin-4-one
SMILESCc1cnc2c(=O)[nH]c(C)nc2n1
InChIInChI=1S/C8H8N4O/c1-4-3-9-6-7(10-4)11-5(2)12-8(6)13/h3H,1-2H3,(H,10,11,12,13)
InChIKeyNDFXYOFCLRBFGU-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.33
Rot. Bonds

About 2,7-dimethyl-3H-pteridin-4-one

2,7-dimethyl-3H-pteridin-4-one (PubChem CID 135822589) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 2,7-dimethyl-3H-pteridin-4-one.

Molecular Properties

Compound Name2,7-dimethyl-3H-pteridin-4-one
PubChem CID135822589
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name2,7-dimethyl-3H-pteridin-4-one
SMILESCc1cnc2c(=O)[nH]c(C)nc2n1
InChIInChI=1S/C8H8N4O/c1-4-3-9-6-7(10-4)11-5(2)12-8(6)13/h3H,1-2H3,(H,10,11,12,13)
InChIKeyNDFXYOFCLRBFGU-UHFFFAOYSA-N
XLogP0.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3H-pteridin-4-one?
The IUPAC name of 2,7-dimethyl-3H-pteridin-4-one (CID 135822589) is 2,7-dimethyl-3H-pteridin-4-one.
What is the SMILES notation for 2,7-dimethyl-3H-pteridin-4-one?
The canonical SMILES for 2,7-dimethyl-3H-pteridin-4-one is Cc1cnc2c(=O)[nH]c(C)nc2n1.
What is the InChIKey of 2,7-dimethyl-3H-pteridin-4-one?
The InChIKey is NDFXYOFCLRBFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-4-3-9-6-7(10-4)11-5(2)12-8(6)13/h3H,1-2H3,(H,10,11,12,13).
What are the key properties of 2,7-dimethyl-3H-pteridin-4-one?
2,7-dimethyl-3H-pteridin-4-one has a molecular weight of 176.18 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-3H-pteridin-4-one is sourced from PubChem (CID 135822589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).