5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride

C35H42ClN7S2 — CID 73355680

IUPAC5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride
SMILESCCCCN(CCCC)CCC/N=c1\nc2c(c(N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1.Cl
InChIInChI=1S/C35H41N7S2.ClH/c1-3-5-24-39(25-6-4-2)26-16-23-37-34-38-32-30(31(36)40(34)27-17-10-7-11-18-27)33(43)42(29-21-14-9-15-22-29)35(44)41(32)28-19-12-8-13-20-28;/h7-15,17-22H,3-6,16,23-26,36H2,1-2H3;1H/b37-34+;
InChIKeyGJVMIOUQNDYHAR-WNHMTLTOSA-N
MW660.36 g/mol
LogP8.26
Rot. Bonds13

About 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride

5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride (PubChem CID 73355680) has the molecular formula C35H42ClN7S2 and a molecular weight of 660.36 g/mol. Its IUPAC name is 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride.

Molecular Properties

Compound Name5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride
PubChem CID73355680
Molecular FormulaC35H42ClN7S2
Molecular Weight660.36 g/mol
Exact Mass659.26
IUPAC Name5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride
SMILESCCCCN(CCCC)CCC/N=c1\nc2c(c(N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1.Cl
InChIInChI=1S/C35H41N7S2.ClH/c1-3-5-24-39(25-6-4-2)26-16-23-37-34-38-32-30(31(36)40(34)27-17-10-7-11-18-27)33(43)42(29-21-14-9-15-22-29)35(44)41(32)28-19-12-8-13-20-28;/h7-15,17-22H,3-6,16,23-26,36H2,1-2H3;1H/b37-34+;
InChIKeyGJVMIOUQNDYHAR-WNHMTLTOSA-N
XLogP8.26
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.36
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride?
The IUPAC name of 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride (CID 73355680) is 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride.
What is the SMILES notation for 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride?
The canonical SMILES for 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride is CCCCN(CCCC)CCC/N=c1\nc2c(c(N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1.Cl.
What is the InChIKey of 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride?
The InChIKey is GJVMIOUQNDYHAR-WNHMTLTOSA-N. The full InChI is InChI=1S/C35H41N7S2.ClH/c1-3-5-24-39(25-6-4-2)26-16-23-37-34-38-32-30(31(36)40(34)27-17-10-7-11-18-27)33(43)42(29-21-14-9-15-22-29)35(44)41(32)28-19-12-8-13-20-28;/h7-15,17-22H,3-6,16,23-26,36H2,1-2H3;1H/b37-34+;.
What are the key properties of 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride?
5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride has a molecular weight of 660.36 g/mol, XLogP of 8.26, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride is sourced from PubChem (CID 73355680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).