CID 67979331

C23H25BrN4O — CID 67979331

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cncc(Br)c3)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C23H25BrN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)
InChIKeyUMCUVZSSUIPNCL-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.63
Rot. Bonds2

About CID 67979331

CID 67979331 (PubChem CID 67979331) has the molecular formula C23H25BrN4O and a molecular weight of 453.38 g/mol.

Molecular Properties

Compound NameCID 67979331
PubChem CID67979331
Molecular FormulaC23H25BrN4O
Molecular Weight453.38 g/mol
Exact Mass452.12
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cncc(Br)c3)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C23H25BrN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)
InChIKeyUMCUVZSSUIPNCL-UHFFFAOYSA-N
XLogP4.63
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 67979331?
The IUPAC name of CID 67979331 (CID 67979331) is not available.
What is the SMILES notation for CID 67979331?
The canonical SMILES for CID 67979331 is COC1CCC2(CC1)Cc1ccc(-c3cncc(Br)c3)cc1C21N=C(C)C(N)=N1.
What is the InChIKey of CID 67979331?
The InChIKey is UMCUVZSSUIPNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28).
What are the key properties of CID 67979331?
CID 67979331 has a molecular weight of 453.38 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67979331 is sourced from PubChem (CID 67979331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).