(6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H21BrN4OS — CID 137237374

IUPAC(6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2[C@@H]2CC=C(C)C[C@H]2C)C(=O)N1
InChIInChI=1S/C19H21BrN4OS/c1-10-4-6-13(11(2)8-10)17-21-15-7-5-12(20)9-14(15)16-18(25)22-19(26-3)23-24(16)17/h4-5,7,9,11,13,17H,6,8H2,1-3H3,(H,22,23,25)/t11-,13-,17+/m1/s1
InChIKeyMWIPOPXBTHMSRH-NDGTYSDOSA-N
MW433.38 g/mol
LogP2.57
Rot. Bonds1

About (6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237374) has the molecular formula C19H21BrN4OS and a molecular weight of 433.38 g/mol. Its IUPAC name is (6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237374
Molecular FormulaC19H21BrN4OS
Molecular Weight433.38 g/mol
Exact Mass432.06
IUPAC Name(6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2[C@@H]2CC=C(C)C[C@H]2C)C(=O)N1
InChIInChI=1S/C19H21BrN4OS/c1-10-4-6-13(11(2)8-10)17-21-15-7-5-12(20)9-14(15)16-18(25)22-19(26-3)23-24(16)17/h4-5,7,9,11,13,17H,6,8H2,1-3H3,(H,22,23,25)/t11-,13-,17+/m1/s1
InChIKeyMWIPOPXBTHMSRH-NDGTYSDOSA-N
XLogP2.57
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237374) is (6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2[C@@H]2CC=C(C)C[C@H]2C)C(=O)N1.
What is the InChIKey of (6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is MWIPOPXBTHMSRH-NDGTYSDOSA-N. The full InChI is InChI=1S/C19H21BrN4OS/c1-10-4-6-13(11(2)8-10)17-21-15-7-5-12(20)9-14(15)16-18(25)22-19(26-3)23-24(16)17/h4-5,7,9,11,13,17H,6,8H2,1-3H3,(H,22,23,25)/t11-,13-,17+/m1/s1.
What are the key properties of (6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 433.38 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).