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

C21H22N4O3S — CID 137236393

IUPAC(6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(OC)cc2OC)C(=O)N1
InChIInChI=1S/C21H22N4O3S/c1-4-11-29-21-23-20(26)18-14-7-5-6-8-16(14)22-19(25(18)24-21)15-10-9-13(27-2)12-17(15)28-3/h5-10,12,19H,4,11H2,1-3H3,(H,23,24,26)/t19-/m1/s1
InChIKeyLXKOSADAQHRKEQ-LJQANCHMSA-N
MW410.50 g/mol
LogP1.99
Rot. Bonds5

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

(6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236393) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236393
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(OC)cc2OC)C(=O)N1
InChIInChI=1S/C21H22N4O3S/c1-4-11-29-21-23-20(26)18-14-7-5-6-8-16(14)22-19(25(18)24-21)15-10-9-13(27-2)12-17(15)28-3/h5-10,12,19H,4,11H2,1-3H3,(H,23,24,26)/t19-/m1/s1
InChIKeyLXKOSADAQHRKEQ-LJQANCHMSA-N
XLogP1.99
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940717
(6R)-6-(5-bromo-2-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237324
(6S)-3-butylsulfanyl-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237738
(6S)-3-butylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236691
(6R)-6-(4-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236102
(6R)-10-bromo-6-(2,5-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236676
3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940587
2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid
CID 136939475
(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237641
6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940290
(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237310
(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236766

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236393) is (6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(OC)cc2OC)C(=O)N1.
What is the InChIKey of (6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is LXKOSADAQHRKEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-4-11-29-21-23-20(26)18-14-7-5-6-8-16(14)22-19(25(18)24-21)15-10-9-13(27-2)12-17(15)28-3/h5-10,12,19H,4,11H2,1-3H3,(H,23,24,26)/t19-/m1/s1.
What are the key properties of (6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 410.50 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).