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

C21H22BrN5OS — CID 137236478

IUPAC(6R)-10-bromo-6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2ccc(N(C)C)cc2)C(=O)N1
InChIInChI=1S/C21H22BrN5OS/c1-4-11-29-21-24-20(28)18-16-12-14(22)7-10-17(16)23-19(27(18)25-21)13-5-8-15(9-6-13)26(2)3/h5-10,12,19H,4,11H2,1-3H3,(H,24,25,28)/t19-/m1/s1
InChIKeyLKQREJWEGPKPCQ-LJQANCHMSA-N
MW472.41 g/mol
LogP2.80
Rot. Bonds4

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

(6R)-10-bromo-6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236478) has the molecular formula C21H22BrN5OS and a molecular weight of 472.41 g/mol. Its IUPAC name is (6R)-10-bromo-6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-10-bromo-6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236478
Molecular FormulaC21H22BrN5OS
Molecular Weight472.41 g/mol
Exact Mass471.07
IUPAC Name(6R)-10-bromo-6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2ccc(N(C)C)cc2)C(=O)N1
InChIInChI=1S/C21H22BrN5OS/c1-4-11-29-21-24-20(28)18-16-12-14(22)7-10-17(16)23-19(27(18)25-21)13-5-8-15(9-6-13)26(2)3/h5-10,12,19H,4,11H2,1-3H3,(H,24,25,28)/t19-/m1/s1
InChIKeyLKQREJWEGPKPCQ-LJQANCHMSA-N
XLogP2.80
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-10-bromo-6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-10-bromo-6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236478) is (6R)-10-bromo-6-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-10-bromo-6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2ccc(N(C)C)cc2)C(=O)N1.
What is the InChIKey of (6R)-10-bromo-6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is LKQREJWEGPKPCQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22BrN5OS/c1-4-11-29-21-24-20(28)18-16-12-14(22)7-10-17(16)23-19(27(18)25-21)13-5-8-15(9-6-13)26(2)3/h5-10,12,19H,4,11H2,1-3H3,(H,24,25,28)/t19-/m1/s1.
What are the key properties of (6R)-10-bromo-6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-10-bromo-6-[4-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 472.41 g/mol, XLogP of 2.80, 4 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-(dimethylamino)phenyl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).