4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

C21H16N4O3S — CID 71505727

IUPAC4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(O)c(O)c2)NC(=O)N1
InChIInChI=1S/C21H16N4O3S/c1-11-18(19(25-21(28)23-11)14-6-7-16(26)17(27)8-14)20-24-15(10-29-20)13-4-2-12(9-22)3-5-13/h2-8,10,19,26-27H,1H3,(H2,23,25,28)
InChIKeyZMJONQOHUCLURS-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.88
Rot. Bonds3

About 4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71505727) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71505727
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(O)c(O)c2)NC(=O)N1
InChIInChI=1S/C21H16N4O3S/c1-11-18(19(25-21(28)23-11)14-6-7-16(26)17(27)8-14)20-24-15(10-29-20)13-4-2-12(9-22)3-5-13/h2-8,10,19,26-27H,1H3,(H2,23,25,28)
InChIKeyZMJONQOHUCLURS-UHFFFAOYSA-N
XLogP3.88
TPSA118.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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-[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-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 71506815
4-(3-hydroxyphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 71292605
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
6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 147171421
5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 89427113
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
5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 147135860
5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 89427160
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 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) is 4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(O)c(O)c2)NC(=O)N1.
What is the InChIKey of 4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is ZMJONQOHUCLURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-11-18(19(25-21(28)23-11)14-6-7-16(26)17(27)8-14)20-24-15(10-29-20)13-4-2-12(9-22)3-5-13/h2-8,10,19,26-27H,1H3,(H2,23,25,28).
What are the key properties of 4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 404.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71505727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).