1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol

C21H20N4O2 — CID 90976836

IUPAC1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol
SMILESCN(C)c1ncnc2ccc(-c3cccc(Cn4c(O)ccc4O)c3)cc12
InChIInChI=1S/C21H20N4O2/c1-24(2)21-17-11-16(6-7-18(17)22-13-23-21)15-5-3-4-14(10-15)12-25-19(26)8-9-20(25)27/h3-11,13,26-27H,12H2,1-2H3
InChIKeyFVOJRMMLAYQTHL-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.62
Rot. Bonds4

About 1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol

1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol (PubChem CID 90976836) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol
PubChem CID90976836
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol
SMILESCN(C)c1ncnc2ccc(-c3cccc(Cn4c(O)ccc4O)c3)cc12
InChIInChI=1S/C21H20N4O2/c1-24(2)21-17-11-16(6-7-18(17)22-13-23-21)15-5-3-4-14(10-15)12-25-19(26)8-9-20(25)27/h3-11,13,26-27H,12H2,1-2H3
InChIKeyFVOJRMMLAYQTHL-UHFFFAOYSA-N
XLogP3.62
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol?
The IUPAC name of 1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol (CID 90976836) is 1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol is CN(C)c1ncnc2ccc(-c3cccc(Cn4c(O)ccc4O)c3)cc12.
What is the InChIKey of 1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol?
The InChIKey is FVOJRMMLAYQTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-24(2)21-17-11-16(6-7-18(17)22-13-23-21)15-5-3-4-14(10-15)12-25-19(26)8-9-20(25)27/h3-11,13,26-27H,12H2,1-2H3.
What are the key properties of 1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol?
1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol has a molecular weight of 360.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol is sourced from PubChem (CID 90976836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).