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

C22H18N4O2S — CID 123941992

IUPAC4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCOc1ccc(C2NC(=O)N=C(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/h3-10,12,19-20H,1-2H3,(H,26,27)
InChIKeyNBHUITHTLYTPTG-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.70
Rot. Bonds4

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

4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 123941992) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID123941992
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCOc1ccc(C2NC(=O)N=C(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/h3-10,12,19-20H,1-2H3,(H,26,27)
InChIKeyNBHUITHTLYTPTG-UHFFFAOYSA-N
XLogP4.70
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 123941992) is 4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is COc1ccc(C2NC(=O)N=C(C)C2c2nc(-c3ccc(C#N)cc3)cs2)cc1.
What is the InChIKey of 4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is NBHUITHTLYTPTG-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/h3-10,12,19-20H,1-2H3,(H,26,27).
What are the key properties of 4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 402.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 123941992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).