3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol

C25H29BrN4O — CID 178090892

IUPAC3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol
SMILESCc1nn(C)c(C)c1CCC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CCCO
InChIInChI=1S/C25H29BrN4O/c1-17-21(18(2)29(3)28-17)11-13-24-27-23-12-10-20(26)16-22(23)25(30(24)14-7-15-31)19-8-5-4-6-9-19/h4-6,8-10,12,16,25,31H,7,11,13-15H2,1-3H3
InChIKeyOUSYZQHSMLFHFY-UHFFFAOYSA-N
MW481.44 g/mol
LogP5.25
Rot. Bonds7

About 3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol

3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol (PubChem CID 178090892) has the molecular formula C25H29BrN4O and a molecular weight of 481.44 g/mol. Its IUPAC name is 3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol
PubChem CID178090892
Molecular FormulaC25H29BrN4O
Molecular Weight481.44 g/mol
Exact Mass480.15
IUPAC Name3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol
SMILESCc1nn(C)c(C)c1CCC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CCCO
InChIInChI=1S/C25H29BrN4O/c1-17-21(18(2)29(3)28-17)11-13-24-27-23-12-10-20(26)16-22(23)25(30(24)14-7-15-31)19-8-5-4-6-9-19/h4-6,8-10,12,16,25,31H,7,11,13-15H2,1-3H3
InChIKeyOUSYZQHSMLFHFY-UHFFFAOYSA-N
XLogP5.25
TPSA53.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol?
The IUPAC name of 3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol (CID 178090892) is 3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol?
The canonical SMILES for 3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol is Cc1nn(C)c(C)c1CCC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CCCO.
What is the InChIKey of 3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol?
The InChIKey is OUSYZQHSMLFHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O/c1-17-21(18(2)29(3)28-17)11-13-24-27-23-12-10-20(26)16-22(23)25(30(24)14-7-15-31)19-8-5-4-6-9-19/h4-6,8-10,12,16,25,31H,7,11,13-15H2,1-3H3.
What are the key properties of 3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol?
3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol has a molecular weight of 481.44 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-4-phenyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4H-quinazolin-3-yl]propan-1-ol is sourced from PubChem (CID 178090892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).