5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride

C31H32ClN7S2 — CID 73349625

IUPAC5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride
SMILESCl.Nc1c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2n/c(=N\CCN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C31H31N7S2.ClH/c32-27-26-28(34-30(36(27)23-13-5-1-6-14-23)33-19-22-35-20-11-4-12-21-35)37(24-15-7-2-8-16-24)31(40)38(29(26)39)25-17-9-3-10-18-25;/h1-3,5-10,13-18H,4,11-12,19-22,32H2;1H/b33-30+;
InChIKeyQLEYYWIEOMYRSF-GIKWFPBXSA-N
MW602.23 g/mol
LogP6.46
Rot. Bonds6

About 5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride

5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride (PubChem CID 73349625) has the molecular formula C31H32ClN7S2 and a molecular weight of 602.23 g/mol. Its IUPAC name is 5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride.

Molecular Properties

Compound Name5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride
PubChem CID73349625
Molecular FormulaC31H32ClN7S2
Molecular Weight602.23 g/mol
Exact Mass601.18
IUPAC Name5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride
SMILESCl.Nc1c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2n/c(=N\CCN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C31H31N7S2.ClH/c32-27-26-28(34-30(36(27)23-13-5-1-6-14-23)33-19-22-35-20-11-4-12-21-35)37(24-15-7-2-8-16-24)31(40)38(29(26)39)25-17-9-3-10-18-25;/h1-3,5-10,13-18H,4,11-12,19-22,32H2;1H/b33-30+;
InChIKeyQLEYYWIEOMYRSF-GIKWFPBXSA-N
XLogP6.46
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.23
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride?
The IUPAC name of 5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride (CID 73349625) is 5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride.
What is the SMILES notation for 5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride?
The canonical SMILES for 5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride is Cl.Nc1c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2n/c(=N\CCN2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride?
The InChIKey is QLEYYWIEOMYRSF-GIKWFPBXSA-N. The full InChI is InChI=1S/C31H31N7S2.ClH/c32-27-26-28(34-30(36(27)23-13-5-1-6-14-23)33-19-22-35-20-11-4-12-21-35)37(24-15-7-2-8-16-24)31(40)38(29(26)39)25-17-9-3-10-18-25;/h1-3,5-10,13-18H,4,11-12,19-22,32H2;1H/b33-30+;.
What are the key properties of 5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride?
5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride has a molecular weight of 602.23 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3,6-triphenyl-7-(2-piperidin-1-ylethylimino)pyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride is sourced from PubChem (CID 73349625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).