4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

C22H18N4O2S — CID 71292524

IUPAC4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cccc(O)c2)NC(=O)N1C
InChIInChI=1S/C22H18N4O2S/c1-13-19(20(25-22(28)26(13)2)16-4-3-5-17(27)10-16)21-24-18(12-29-21)15-8-6-14(11-23)7-9-15/h3-10,12,20,27H,1-2H3,(H,25,28)
InChIKeyDASBYWOIZHXMEC-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.51
Rot. Bonds3

About 4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71292524) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71292524
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cccc(O)c2)NC(=O)N1C
InChIInChI=1S/C22H18N4O2S/c1-13-19(20(25-22(28)26(13)2)16-4-3-5-17(27)10-16)21-24-18(12-29-21)15-8-6-14(11-23)7-9-15/h3-10,12,20,27H,1-2H3,(H,25,28)
InChIKeyDASBYWOIZHXMEC-UHFFFAOYSA-N
XLogP4.51
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71292524) is 4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cccc(O)c2)NC(=O)N1C.
What is the InChIKey of 4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is DASBYWOIZHXMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-13-19(20(25-22(28)26(13)2)16-4-3-5-17(27)10-16)21-24-18(12-29-21)15-8-6-14(11-23)7-9-15/h3-10,12,20,27H,1-2H3,(H,25,28).
What are the key properties of 4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 402.48 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71292524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).