(6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H22BrN5OS — CID 137236809

IUPAC(6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2c2ccncc2)C(=O)N1
InChIInChI=1S/C21H22BrN5OS/c1-2-3-4-5-12-29-21-25-20(28)18-16-13-15(22)6-7-17(16)24-19(27(18)26-21)14-8-10-23-11-9-14/h6-11,13,19H,2-5,12H2,1H3,(H,25,26,28)/t19-/m0/s1
InChIKeyKRJMMVWZPNIZOS-IBGZPJMESA-N
MW472.41 g/mol
LogP3.30
Rot. Bonds6

About (6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236809) has the molecular formula C21H22BrN5OS and a molecular weight of 472.41 g/mol. Its IUPAC name is (6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236809
Molecular FormulaC21H22BrN5OS
Molecular Weight472.41 g/mol
Exact Mass471.07
IUPAC Name(6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2c2ccncc2)C(=O)N1
InChIInChI=1S/C21H22BrN5OS/c1-2-3-4-5-12-29-21-25-20(28)18-16-13-15(22)6-7-17(16)24-19(27(18)26-21)14-8-10-23-11-9-14/h6-11,13,19H,2-5,12H2,1H3,(H,25,26,28)/t19-/m0/s1
InChIKeyKRJMMVWZPNIZOS-IBGZPJMESA-N
XLogP3.30
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.30
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 (6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236809) is (6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2c2ccncc2)C(=O)N1.
What is the InChIKey of (6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is KRJMMVWZPNIZOS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22BrN5OS/c1-2-3-4-5-12-29-21-25-20(28)18-16-13-15(22)6-7-17(16)24-19(27(18)26-21)14-8-10-23-11-9-14/h6-11,13,19H,2-5,12H2,1H3,(H,25,26,28)/t19-/m0/s1.
What are the key properties of (6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 472.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).