(6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C25H30BrN5OS — CID 137236302

IUPAC(6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2ccc(N(CC)CC)cc2)C(=O)N1
InChIInChI=1S/C25H30BrN5OS/c1-4-7-8-15-33-25-28-24(32)22-20-16-18(26)11-14-21(20)27-23(31(22)29-25)17-9-12-19(13-10-17)30(5-2)6-3/h9-14,16,23H,4-8,15H2,1-3H3,(H,28,29,32)/t23-/m1/s1
InChIKeyGQPOBHCZTSLTLD-HSZRJFAPSA-N
MW528.52 g/mol
LogP4.36
Rot. Bonds8

About (6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236302) has the molecular formula C25H30BrN5OS and a molecular weight of 528.52 g/mol. Its IUPAC name is (6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236302
Molecular FormulaC25H30BrN5OS
Molecular Weight528.52 g/mol
Exact Mass527.14
IUPAC Name(6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2ccc(N(CC)CC)cc2)C(=O)N1
InChIInChI=1S/C25H30BrN5OS/c1-4-7-8-15-33-25-28-24(32)22-20-16-18(26)11-14-21(20)27-23(31(22)29-25)17-9-12-19(13-10-17)30(5-2)6-3/h9-14,16,23H,4-8,15H2,1-3H3,(H,28,29,32)/t23-/m1/s1
InChIKeyGQPOBHCZTSLTLD-HSZRJFAPSA-N
XLogP4.36
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236302) is (6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2ccc(N(CC)CC)cc2)C(=O)N1.
What is the InChIKey of (6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is GQPOBHCZTSLTLD-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H30BrN5OS/c1-4-7-8-15-33-25-28-24(32)22-20-16-18(26)11-14-21(20)27-23(31(22)29-25)17-9-12-19(13-10-17)30(5-2)6-3/h9-14,16,23H,4-8,15H2,1-3H3,(H,28,29,32)/t23-/m1/s1.
What are the key properties of (6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 528.52 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-bromo-6-[4-(diethylamino)phenyl]-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).