7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline

C16H13BrN4 — CID 170694150

IUPAC7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline
SMILESCc1ccnc([C@H]2C[C@@H]2c2cnc3ccc(Br)cc3n2)n1
InChIInChI=1S/C16H13BrN4/c1-9-4-5-18-16(20-9)12-7-11(12)15-8-19-13-3-2-10(17)6-14(13)21-15/h2-6,8,11-12H,7H2,1H3/t11-,12-/m0/s1
InChIKeyRNCSHEAWLRJZFO-RYUDHWBXSA-N
MW341.21 g/mol
LogP3.76
Rot. Bonds2

About 7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline

7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline (PubChem CID 170694150) has the molecular formula C16H13BrN4 and a molecular weight of 341.21 g/mol. Its IUPAC name is 7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline.

Molecular Properties

Compound Name7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline
PubChem CID170694150
Molecular FormulaC16H13BrN4
Molecular Weight341.21 g/mol
Exact Mass340.03
IUPAC Name7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline
SMILESCc1ccnc([C@H]2C[C@@H]2c2cnc3ccc(Br)cc3n2)n1
InChIInChI=1S/C16H13BrN4/c1-9-4-5-18-16(20-9)12-7-11(12)15-8-19-13-3-2-10(17)6-14(13)21-15/h2-6,8,11-12H,7H2,1H3/t11-,12-/m0/s1
InChIKeyRNCSHEAWLRJZFO-RYUDHWBXSA-N
XLogP3.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline?
The IUPAC name of 7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline (CID 170694150) is 7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline.
What is the SMILES notation for 7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline?
The canonical SMILES for 7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline is Cc1ccnc([C@H]2C[C@@H]2c2cnc3ccc(Br)cc3n2)n1.
What is the InChIKey of 7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline?
The InChIKey is RNCSHEAWLRJZFO-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H13BrN4/c1-9-4-5-18-16(20-9)12-7-11(12)15-8-19-13-3-2-10(17)6-14(13)21-15/h2-6,8,11-12H,7H2,1H3/t11-,12-/m0/s1.
What are the key properties of 7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline?
7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline has a molecular weight of 341.21 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinoxaline is sourced from PubChem (CID 170694150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).