6,7-bis(4-methylphenyl)-3H-pteridin-4-one

C20H16N4O — CID 135435183

IUPAC6,7-bis(4-methylphenyl)-3H-pteridin-4-one
SMILESCc1ccc(-c2nc3nc[nH]c(=O)c3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H16N4O/c1-12-3-7-14(8-4-12)16-17(15-9-5-13(2)6-10-15)24-19-18(23-16)20(25)22-11-21-19/h3-11H,1-2H3,(H,21,22,24,25)
InChIKeyHOBIVDAJNKFXCN-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.66
Rot. Bonds2

About 6,7-bis(4-methylphenyl)-3H-pteridin-4-one

6,7-bis(4-methylphenyl)-3H-pteridin-4-one (PubChem CID 135435183) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 6,7-bis(4-methylphenyl)-3H-pteridin-4-one.

Molecular Properties

Compound Name6,7-bis(4-methylphenyl)-3H-pteridin-4-one
PubChem CID135435183
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name6,7-bis(4-methylphenyl)-3H-pteridin-4-one
SMILESCc1ccc(-c2nc3nc[nH]c(=O)c3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H16N4O/c1-12-3-7-14(8-4-12)16-17(15-9-5-13(2)6-10-15)24-19-18(23-16)20(25)22-11-21-19/h3-11H,1-2H3,(H,21,22,24,25)
InChIKeyHOBIVDAJNKFXCN-UHFFFAOYSA-N
XLogP3.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(4-methylphenyl)-3H-pteridin-4-one?
The IUPAC name of 6,7-bis(4-methylphenyl)-3H-pteridin-4-one (CID 135435183) is 6,7-bis(4-methylphenyl)-3H-pteridin-4-one.
What is the SMILES notation for 6,7-bis(4-methylphenyl)-3H-pteridin-4-one?
The canonical SMILES for 6,7-bis(4-methylphenyl)-3H-pteridin-4-one is Cc1ccc(-c2nc3nc[nH]c(=O)c3nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 6,7-bis(4-methylphenyl)-3H-pteridin-4-one?
The InChIKey is HOBIVDAJNKFXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c1-12-3-7-14(8-4-12)16-17(15-9-5-13(2)6-10-15)24-19-18(23-16)20(25)22-11-21-19/h3-11H,1-2H3,(H,21,22,24,25).
What are the key properties of 6,7-bis(4-methylphenyl)-3H-pteridin-4-one?
6,7-bis(4-methylphenyl)-3H-pteridin-4-one has a molecular weight of 328.38 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(4-methylphenyl)-3H-pteridin-4-one is sourced from PubChem (CID 135435183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).