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

C22H18N4O2S — CID 71292660

IUPAC4-[2-[4-(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)cc1
InChIInChI=1S/C22H18N4O2S/c1-13-19(20(26-22(27)24-13)16-7-9-17(28-2)10-8-16)21-25-18(12-29-21)15-5-3-14(11-23)4-6-15/h3-10,12,20H,1-2H3,(H2,24,26,27)
InChIKeyFULOVOPQENLVDA-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.48
Rot. Bonds4

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

4-[2-[4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71292660) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[2-[4-(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-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71292660
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name4-[2-[4-(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)cc1
InChIInChI=1S/C22H18N4O2S/c1-13-19(20(26-22(27)24-13)16-7-9-17(28-2)10-8-16)21-25-18(12-29-21)15-5-3-14(11-23)4-6-15/h3-10,12,20H,1-2H3,(H2,24,26,27)
InChIKeyFULOVOPQENLVDA-UHFFFAOYSA-N
XLogP4.48
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4,5-Bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea
CID 10022853
2-Acetylaminomethyl-4,5-bis(4-methoxyphenyl)thiazole
CID 10044540
N-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylsulfanylacetamide
CID 10050685
N-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-methylsulfanylacetamide
CID 10364476
4,5-Bis(4-methoxyphenyl)-2-(3-isopropylureidomethyl)thiazole
CID 10431761
(S)-benzyl 1-(2-(4-methoxyphenyl)thiazol-4-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572561
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-(6-methoxy-3-pyridyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71504236
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-hydroxy-4-methoxy-phenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71505549

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(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-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71292660) is 4-[2-[4-(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-(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-(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)cc1.
What is the InChIKey of 4-[2-[4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is FULOVOPQENLVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-13-19(20(26-22(27)24-13)16-7-9-17(28-2)10-8-16)21-25-18(12-29-21)15-5-3-14(11-23)4-6-15/h3-10,12,20H,1-2H3,(H2,24,26,27).
What are the key properties of 4-[2-[4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 402.48 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71292660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).