5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one

C22H27N3O2S — CID 91347517

IUPAC5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one
SMILESCCC1=NC(=O)NC(c2ccc(OC)cc2)C1c1nc(C2CCCCC2)cs1
InChIInChI=1S/C22H27N3O2S/c1-3-17-19(21-23-18(13-28-21)14-7-5-4-6-8-14)20(25-22(26)24-17)15-9-11-16(27-2)12-10-15/h9-14,19-20H,3-8H2,1-2H3,(H,25,26)
InChIKeyIBQGRYNOHFNSKA-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.60
Rot. Bonds5

About 5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one

5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one (PubChem CID 91347517) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one
PubChem CID91347517
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one
SMILESCCC1=NC(=O)NC(c2ccc(OC)cc2)C1c1nc(C2CCCCC2)cs1
InChIInChI=1S/C22H27N3O2S/c1-3-17-19(21-23-18(13-28-21)14-7-5-4-6-8-14)20(25-22(26)24-17)15-9-11-16(27-2)12-10-15/h9-14,19-20H,3-8H2,1-2H3,(H,25,26)
InChIKeyIBQGRYNOHFNSKA-UHFFFAOYSA-N
XLogP5.60
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one (CID 91347517) is 5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one is CCC1=NC(=O)NC(c2ccc(OC)cc2)C1c1nc(C2CCCCC2)cs1.
What is the InChIKey of 5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one?
The InChIKey is IBQGRYNOHFNSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-17-19(21-23-18(13-28-21)14-7-5-4-6-8-14)20(25-22(26)24-17)15-9-11-16(27-2)12-10-15/h9-14,19-20H,3-8H2,1-2H3,(H,25,26).
What are the key properties of 5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one?
5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one has a molecular weight of 397.54 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 91347517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).