6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one

C20H18BrN7OS — CID 26012472

IUPAC6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
SMILESC[C@H](c1ccccc1)n1c(SCc2nc(N)nc(N)n2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C20H18BrN7OS/c1-11(12-5-3-2-4-6-12)28-17(29)14-9-13(21)7-8-15(14)24-20(28)30-10-16-25-18(22)27-19(23)26-16/h2-9,11H,10H2,1H3,(H4,22,23,25,26,27)/t11-/m1/s1
InChIKeyRPZKKIFOJQJPGP-LLVKDONJSA-N
MW484.38 g/mol
LogP3.41
Rot. Bonds5

About 6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one

6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one (PubChem CID 26012472) has the molecular formula C20H18BrN7OS and a molecular weight of 484.38 g/mol. Its IUPAC name is 6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
PubChem CID26012472
Molecular FormulaC20H18BrN7OS
Molecular Weight484.38 g/mol
Exact Mass483.05
IUPAC Name6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
SMILESC[C@H](c1ccccc1)n1c(SCc2nc(N)nc(N)n2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C20H18BrN7OS/c1-11(12-5-3-2-4-6-12)28-17(29)14-9-13(21)7-8-15(14)24-20(28)30-10-16-25-18(22)27-19(23)26-16/h2-9,11H,10H2,1H3,(H4,22,23,25,26,27)/t11-/m1/s1
InChIKeyRPZKKIFOJQJPGP-LLVKDONJSA-N
XLogP3.41
TPSA125.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile
CID 112783579
6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one
CID 24562157
2-phenacylsulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500866
3-amino-6-bromo-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 53490231
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[(1S)-1-phenylethyl]quinazolin-4-one
CID 8951967
6-bromo-3-phenyl-2-[(1S)-1-phenylethyl]sulfanylquinazolin-4-one
CID 2222928
2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid
CID 44590762
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500834
6-bromo-3-(2-methylpropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 38659183
3-amino-6-bromo-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490241
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 8676237
2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[(1S)-1-phenylethyl]quinazolin-4-one
CID 2415419

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one (CID 26012472) is 6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one is C[C@H](c1ccccc1)n1c(SCc2nc(N)nc(N)n2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one?
The InChIKey is RPZKKIFOJQJPGP-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18BrN7OS/c1-11(12-5-3-2-4-6-12)28-17(29)14-9-13(21)7-8-15(14)24-20(28)30-10-16-25-18(22)27-19(23)26-16/h2-9,11H,10H2,1H3,(H4,22,23,25,26,27)/t11-/m1/s1.
What are the key properties of 6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one?
6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one has a molecular weight of 484.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one is sourced from PubChem (CID 26012472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).