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

C22H18N4O3S — CID 71505549

IUPAC4-[2-[4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCOc1ccc(C2NC(=O)NC(C)=C2c2nc(-c3ccc(C#N)cc3)cs2)cc1O
InChIInChI=1S/C22H18N4O3S/c1-12-19(21-25-16(11-30-21)14-5-3-13(10-23)4-6-14)20(26-22(28)24-12)15-7-8-18(29-2)17(27)9-15/h3-9,11,20,27H,1-2H3,(H2,24,26,28)
InChIKeyCXOTZSPGIPIRNU-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.18
Rot. Bonds4

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

4-[2-[4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71505549) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-[2-[4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71505549
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name4-[2-[4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCOc1ccc(C2NC(=O)NC(C)=C2c2nc(-c3ccc(C#N)cc3)cs2)cc1O
InChIInChI=1S/C22H18N4O3S/c1-12-19(21-25-16(11-30-21)14-5-3-13(10-23)4-6-14)20(26-22(28)24-12)15-7-8-18(29-2)17(27)9-15/h3-9,11,20,27H,1-2H3,(H2,24,26,28)
InChIKeyCXOTZSPGIPIRNU-UHFFFAOYSA-N
XLogP4.18
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71292658
4-[2-[4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71292660
4-[2-[4-(4-benzyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71504973
4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71505165
4-[2-[4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71505357
4-[2-[4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71608044
N-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide
CID 49786331
4-[2-[(4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
CID 137659362
4-(2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1,3-thiazol-4-yl)phenol
CID 1299402
3-[2-[4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71292521
4-[2-[6-(3-Hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71292524
4-[2-[6-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71292551

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71505549) is 4-[2-[4-(3-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is COc1ccc(C2NC(=O)NC(C)=C2c2nc(-c3ccc(C#N)cc3)cs2)cc1O.
What is the InChIKey of 4-[2-[4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is CXOTZSPGIPIRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-12-19(21-25-16(11-30-21)14-5-3-13(10-23)4-6-14)20(26-22(28)24-12)15-7-8-18(29-2)17(27)9-15/h3-9,11,20,27H,1-2H3,(H2,24,26,28).
What are the key properties of 4-[2-[4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 418.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71505549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).