(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H21BrN4O2S — CID 137237310

IUPAC(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(Br)ccc2OC)C(=O)N1
InChIInChI=1S/C21H21BrN4O2S/c1-3-4-11-29-21-24-20(27)18-14-7-5-6-8-16(14)23-19(26(18)25-21)15-12-13(22)9-10-17(15)28-2/h5-10,12,19H,3-4,11H2,1-2H3,(H,24,25,27)/t19-/m1/s1
InChIKeyNOPFNBMQVCBAGQ-LJQANCHMSA-N
MW473.40 g/mol
LogP3.13
Rot. Bonds5

About (6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237310) has the molecular formula C21H21BrN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is (6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237310
Molecular FormulaC21H21BrN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.06
IUPAC Name(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(Br)ccc2OC)C(=O)N1
InChIInChI=1S/C21H21BrN4O2S/c1-3-4-11-29-21-24-20(27)18-14-7-5-6-8-16(14)23-19(26(18)25-21)15-12-13(22)9-10-17(15)28-2/h5-10,12,19H,3-4,11H2,1-2H3,(H,24,25,27)/t19-/m1/s1
InChIKeyNOPFNBMQVCBAGQ-LJQANCHMSA-N
XLogP3.13
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237310) is (6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(Br)ccc2OC)C(=O)N1.
What is the InChIKey of (6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is NOPFNBMQVCBAGQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21BrN4O2S/c1-3-4-11-29-21-24-20(27)18-14-7-5-6-8-16(14)23-19(26(18)25-21)15-12-13(22)9-10-17(15)28-2/h5-10,12,19H,3-4,11H2,1-2H3,(H,24,25,27)/t19-/m1/s1.
What are the key properties of (6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 473.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).