(6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H21BrN4O3S — CID 137236676

IUPAC(6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2cc(OC)ccc2OC)C(=O)N1
InChIInChI=1S/C21H21BrN4O3S/c1-4-9-30-21-24-20(27)18-14-10-12(22)5-7-16(14)23-19(26(18)25-21)15-11-13(28-2)6-8-17(15)29-3/h5-8,10-11,19H,4,9H2,1-3H3,(H,24,25,27)/t19-/m1/s1
InChIKeyUENZZFHLMMGDKJ-LJQANCHMSA-N
MW489.40 g/mol
LogP2.75
Rot. Bonds5

About (6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236676) has the molecular formula C21H21BrN4O3S and a molecular weight of 489.40 g/mol. Its IUPAC name is (6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236676
Molecular FormulaC21H21BrN4O3S
Molecular Weight489.40 g/mol
Exact Mass488.05
IUPAC Name(6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2cc(OC)ccc2OC)C(=O)N1
InChIInChI=1S/C21H21BrN4O3S/c1-4-9-30-21-24-20(27)18-14-10-12(22)5-7-16(14)23-19(26(18)25-21)15-11-13(28-2)6-8-17(15)29-3/h5-8,10-11,19H,4,9H2,1-3H3,(H,24,25,27)/t19-/m1/s1
InChIKeyUENZZFHLMMGDKJ-LJQANCHMSA-N
XLogP2.75
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236676) is (6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2cc(OC)ccc2OC)C(=O)N1.
What is the InChIKey of (6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is UENZZFHLMMGDKJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21BrN4O3S/c1-4-9-30-21-24-20(27)18-14-10-12(22)5-7-16(14)23-19(26(18)25-21)15-11-13(28-2)6-8-17(15)29-3/h5-8,10-11,19H,4,9H2,1-3H3,(H,24,25,27)/t19-/m1/s1.
What are the key properties of (6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 489.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).