6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline

C15H17BrN4 — CID 175652074

IUPAC6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline
SMILESCN1CC2CN(c3ncnc4ccc(Br)cc34)CC2C1
InChIInChI=1S/C15H17BrN4/c1-19-5-10-7-20(8-11(10)6-19)15-13-4-12(16)2-3-14(13)17-9-18-15/h2-4,9-11H,5-8H2,1H3
InChIKeyZQLFNAULKPXTPH-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.39
Rot. Bonds1

About 6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline

6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline (PubChem CID 175652074) has the molecular formula C15H17BrN4 and a molecular weight of 333.23 g/mol. Its IUPAC name is 6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline.

Molecular Properties

Compound Name6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline
PubChem CID175652074
Molecular FormulaC15H17BrN4
Molecular Weight333.23 g/mol
Exact Mass332.06
IUPAC Name6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline
SMILESCN1CC2CN(c3ncnc4ccc(Br)cc34)CC2C1
InChIInChI=1S/C15H17BrN4/c1-19-5-10-7-20(8-11(10)6-19)15-13-4-12(16)2-3-14(13)17-9-18-15/h2-4,9-11H,5-8H2,1H3
InChIKeyZQLFNAULKPXTPH-UHFFFAOYSA-N
XLogP2.39
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline?
The IUPAC name of 6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline (CID 175652074) is 6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline.
What is the SMILES notation for 6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline?
The canonical SMILES for 6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline is CN1CC2CN(c3ncnc4ccc(Br)cc34)CC2C1.
What is the InChIKey of 6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline?
The InChIKey is ZQLFNAULKPXTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4/c1-19-5-10-7-20(8-11(10)6-19)15-13-4-12(16)2-3-14(13)17-9-18-15/h2-4,9-11H,5-8H2,1H3.
What are the key properties of 6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline?
6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline has a molecular weight of 333.23 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline is sourced from PubChem (CID 175652074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).