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

C20H19BrN4O2S — CID 137237324

IUPAC(6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(Br)ccc2OC)C(=O)N1
InChIInChI=1S/C20H19BrN4O2S/c1-3-10-28-20-23-19(26)17-13-6-4-5-7-15(13)22-18(25(17)24-20)14-11-12(21)8-9-16(14)27-2/h4-9,11,18H,3,10H2,1-2H3,(H,23,24,26)/t18-/m1/s1
InChIKeyHDYYENSPUWOPRZ-GOSISDBHSA-N
MW459.37 g/mol
LogP2.74
Rot. Bonds4

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

(6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237324) has the molecular formula C20H19BrN4O2S and a molecular weight of 459.37 g/mol. Its IUPAC name is (6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237324
Molecular FormulaC20H19BrN4O2S
Molecular Weight459.37 g/mol
Exact Mass458.04
IUPAC Name(6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(Br)ccc2OC)C(=O)N1
InChIInChI=1S/C20H19BrN4O2S/c1-3-10-28-20-23-19(26)17-13-6-4-5-7-15(13)22-18(25(17)24-20)14-11-12(21)8-9-16(14)27-2/h4-9,11,18H,3,10H2,1-2H3,(H,23,24,26)/t18-/m1/s1
InChIKeyHDYYENSPUWOPRZ-GOSISDBHSA-N
XLogP2.74
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237324) is (6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-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-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(Br)ccc2OC)C(=O)N1.
What is the InChIKey of (6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is HDYYENSPUWOPRZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19BrN4O2S/c1-3-10-28-20-23-19(26)17-13-6-4-5-7-15(13)22-18(25(17)24-20)14-11-12(21)8-9-16(14)27-2/h4-9,11,18H,3,10H2,1-2H3,(H,23,24,26)/t18-/m1/s1.
What are the key properties of (6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 459.37 g/mol, XLogP of 2.74, 4 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-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).