(6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H20BrN5OS — CID 137236405

IUPAC(6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2cccn2C)C(=O)N1
InChIInChI=1S/C19H20BrN5OS/c1-3-4-10-27-19-22-18(26)16-13-11-12(20)7-8-14(13)21-17(25(16)23-19)15-6-5-9-24(15)2/h5-9,11,17H,3-4,10H2,1-2H3,(H,22,23,26)/t17-/m1/s1
InChIKeyMSSMOWGJMILPIP-QGZVFWFLSA-N
MW446.37 g/mol
LogP2.46
Rot. Bonds4

About (6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236405) has the molecular formula C19H20BrN5OS and a molecular weight of 446.37 g/mol. Its IUPAC name is (6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236405
Molecular FormulaC19H20BrN5OS
Molecular Weight446.37 g/mol
Exact Mass445.06
IUPAC Name(6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2cccn2C)C(=O)N1
InChIInChI=1S/C19H20BrN5OS/c1-3-4-10-27-19-22-18(26)16-13-11-12(20)7-8-14(13)21-17(25(16)23-19)15-6-5-9-24(15)2/h5-9,11,17H,3-4,10H2,1-2H3,(H,22,23,26)/t17-/m1/s1
InChIKeyMSSMOWGJMILPIP-QGZVFWFLSA-N
XLogP2.46
TPSA61.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 52.46
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 (6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236405) is (6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2cccn2C)C(=O)N1.
What is the InChIKey of (6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is MSSMOWGJMILPIP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20BrN5OS/c1-3-4-10-27-19-22-18(26)16-13-11-12(20)7-8-14(13)21-17(25(16)23-19)15-6-5-9-24(15)2/h5-9,11,17H,3-4,10H2,1-2H3,(H,22,23,26)/t17-/m1/s1.
What are the key properties of (6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 446.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).