3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile

C23H17Cl2N4O2+ — CID 139581641

IUPAC3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile
SMILESN#CCC[n+]1ccc(COc2ccc(Cl)cc2-c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H16Cl2N4O2/c24-16-2-4-20-18(12-16)23(30)28-22(27-20)19-13-17(25)3-5-21(19)31-14-15-6-10-29(11-7-15)9-1-8-26/h2-7,10-13H,1,9,14H2/p+1
InChIKeyGVRCISHBFYOMAU-UHFFFAOYSA-O
MW452.32 g/mol
LogP4.68
Rot. Bonds6

About 3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile

3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile (PubChem CID 139581641) has the molecular formula C23H17Cl2N4O2+ and a molecular weight of 452.32 g/mol. Its IUPAC name is 3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile
PubChem CID139581641
Molecular FormulaC23H17Cl2N4O2+
Molecular Weight452.32 g/mol
Exact Mass451.07
IUPAC Name3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile
SMILESN#CCC[n+]1ccc(COc2ccc(Cl)cc2-c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H16Cl2N4O2/c24-16-2-4-20-18(12-16)23(30)28-22(27-20)19-13-17(25)3-5-21(19)31-14-15-6-10-29(11-7-15)9-1-8-26/h2-7,10-13H,1,9,14H2/p+1
InChIKeyGVRCISHBFYOMAU-UHFFFAOYSA-O
XLogP4.68
TPSA82.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551891
6-chloro-2-(5-chloro-2-propan-2-yloxyphenyl)-3H-quinazolin-4-one
CID 136638285
2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551308
2-[2-[(4-chlorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551636
(3S,6S)-6-[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 136624641
2-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]-1H-benzimidazole
CID 168554437
6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile
CID 168552414
6-chloro-2-[4-(2-hydroxyethoxy)phenyl]-3H-quinazolin-4-one
CID 136703861
[4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate
CID 135532368
2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3H-quinazolin-4-one
CID 137085073
2,6-dichloro-3H-quinazolin-4-one
CID 135742281
6-chloro-2-ethoxy-3H-quinazolin-4-one
CID 175805927

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile (CID 139581641) is 3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile is N#CCC[n+]1ccc(COc2ccc(Cl)cc2-c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile?
The InChIKey is GVRCISHBFYOMAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H16Cl2N4O2/c24-16-2-4-20-18(12-16)23(30)28-22(27-20)19-13-17(25)3-5-21(19)31-14-15-6-10-29(11-7-15)9-1-8-26/h2-7,10-13H,1,9,14H2/p+1.
What are the key properties of 3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile?
3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile has a molecular weight of 452.32 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]pyridin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 139581641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).