5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile

C24H19FN5OS+ — CID 123697298

IUPAC5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(F)c(C#N)c2)NC(=O)[N+]1(C)C
InChIInChI=1S/C24H18FN5OS/c1-14-21(23-28-20(13-32-23)16-6-4-15(11-26)5-7-16)22(29-24(31)30(14,2)3)17-8-9-19(25)18(10-17)12-27/h4-10,13,22H,1-3H3/p+1
InChIKeyDMUMCFHRCGKDPO-UHFFFAOYSA-O
MW444.52 g/mol
LogP4.96
Rot. Bonds3

About 5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile

5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile (PubChem CID 123697298) has the molecular formula C24H19FN5OS+ and a molecular weight of 444.52 g/mol. Its IUPAC name is 5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile
PubChem CID123697298
Molecular FormulaC24H19FN5OS+
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(F)c(C#N)c2)NC(=O)[N+]1(C)C
InChIInChI=1S/C24H18FN5OS/c1-14-21(23-28-20(13-32-23)16-6-4-15(11-26)5-7-16)22(29-24(31)30(14,2)3)17-8-9-19(25)18(10-17)12-27/h4-10,13,22H,1-3H3/p+1
InChIKeyDMUMCFHRCGKDPO-UHFFFAOYSA-O
XLogP4.96
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile
CID 123196246
4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
CID 71505727
4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
CID 71506813
4-[2-(6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 71506623
4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 71506815
4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 161330576
6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 147171421
4-[2-[6-methyl-4-(1-methylimidazol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 144544411
5-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 70495543
4-(3-hydroxyphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 71292605
5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 89427113
6-methyl-5-[4-[4-(methylamino)phenyl]-1,3-thiazol-2-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 162565891

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile (CID 123697298) is 5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(F)c(C#N)c2)NC(=O)[N+]1(C)C.
What is the InChIKey of 5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile?
The InChIKey is DMUMCFHRCGKDPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18FN5OS/c1-14-21(23-28-20(13-32-23)16-6-4-15(11-26)5-7-16)22(29-24(31)30(14,2)3)17-8-9-19(25)18(10-17)12-27/h4-10,13,22H,1-3H3/p+1.
What are the key properties of 5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile?
5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile has a molecular weight of 444.52 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 123697298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).