5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one

C26H21N5OS — CID 11518076

IUPAC5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one
SMILESCSc1ccc(-c2nc3nc(-c4ccccc4)nc(N)c3c(=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H21N5OS/c1-16-8-12-19(13-9-16)31-25(18-10-14-20(33-2)15-11-18)30-24-21(26(31)32)22(27)28-23(29-24)17-6-4-3-5-7-17/h3-15H,1-2H3,(H2,27,28,29)
InChIKeyYYBDMAGGLJBFMO-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.12
Rot. Bonds4

About 5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one

5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one (PubChem CID 11518076) has the molecular formula C26H21N5OS and a molecular weight of 451.56 g/mol. Its IUPAC name is 5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one
PubChem CID11518076
Molecular FormulaC26H21N5OS
Molecular Weight451.56 g/mol
Exact Mass451.15
IUPAC Name5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one
SMILESCSc1ccc(-c2nc3nc(-c4ccccc4)nc(N)c3c(=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H21N5OS/c1-16-8-12-19(13-9-16)31-25(18-10-14-20(33-2)15-11-18)30-24-21(26(31)32)22(27)28-23(29-24)17-6-4-3-5-7-17/h3-15H,1-2H3,(H2,27,28,29)
InChIKeyYYBDMAGGLJBFMO-UHFFFAOYSA-N
XLogP5.12
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one (CID 11518076) is 5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one is CSc1ccc(-c2nc3nc(-c4ccccc4)nc(N)c3c(=O)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is YYBDMAGGLJBFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5OS/c1-16-8-12-19(13-9-16)31-25(18-10-14-20(33-2)15-11-18)30-24-21(26(31)32)22(27)28-23(29-24)17-6-4-3-5-7-17/h3-15H,1-2H3,(H2,27,28,29).
What are the key properties of 5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one?
5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 451.56 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 11518076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).