6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C20H19N5O2S — CID 53333364

IUPAC6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1ccc(-n2c(=O)[nH]c3nc(NCCc4cccs4)ncc3c2=O)c(C)c1
InChIInChI=1S/C20H19N5O2S/c1-12-5-6-16(13(2)10-12)25-18(26)15-11-22-19(23-17(15)24-20(25)27)21-8-7-14-4-3-9-28-14/h3-6,9-11H,7-8H2,1-2H3,(H2,21,22,23,24,27)
InChIKeyHHPNRTRPKIHFJE-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.80
Rot. Bonds5

About 6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53333364) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53333364
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1ccc(-n2c(=O)[nH]c3nc(NCCc4cccs4)ncc3c2=O)c(C)c1
InChIInChI=1S/C20H19N5O2S/c1-12-5-6-16(13(2)10-12)25-18(26)15-11-22-19(23-17(15)24-20(25)27)21-8-7-14-4-3-9-28-14/h3-6,9-11H,7-8H2,1-2H3,(H2,21,22,23,24,27)
InChIKeyHHPNRTRPKIHFJE-UHFFFAOYSA-N
XLogP2.80
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53333364) is 6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is Cc1ccc(-n2c(=O)[nH]c3nc(NCCc4cccs4)ncc3c2=O)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is HHPNRTRPKIHFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12-5-6-16(13(2)10-12)25-18(26)15-11-22-19(23-17(15)24-20(25)27)21-8-7-14-4-3-9-28-14/h3-6,9-11H,7-8H2,1-2H3,(H2,21,22,23,24,27).
What are the key properties of 6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 393.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53333364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).