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

C22H24N4OS — CID 90825503

IUPAC4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile
SMILESCCC1=NC(=O)NC(c2ccc(C#N)cc2)C1c1nc(C2CCCCC2)cs1
InChIInChI=1S/C22H24N4OS/c1-2-17-19(21-24-18(13-28-21)15-6-4-3-5-7-15)20(26-22(27)25-17)16-10-8-14(12-23)9-11-16/h8-11,13,15,19-20H,2-7H2,1H3,(H,26,27)
InChIKeyZSNZSNDYEZAUNK-UHFFFAOYSA-N
MW392.53 g/mol
LogP5.46
Rot. Bonds4

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

4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile (PubChem CID 90825503) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile
PubChem CID90825503
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile
SMILESCCC1=NC(=O)NC(c2ccc(C#N)cc2)C1c1nc(C2CCCCC2)cs1
InChIInChI=1S/C22H24N4OS/c1-2-17-19(21-24-18(13-28-21)15-6-4-3-5-7-15)20(26-22(27)25-17)16-10-8-14(12-23)9-11-16/h8-11,13,15,19-20H,2-7H2,1H3,(H,26,27)
InChIKeyZSNZSNDYEZAUNK-UHFFFAOYSA-N
XLogP5.46
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile (CID 90825503) is 4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile is CCC1=NC(=O)NC(c2ccc(C#N)cc2)C1c1nc(C2CCCCC2)cs1.
What is the InChIKey of 4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile?
The InChIKey is ZSNZSNDYEZAUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-2-17-19(21-24-18(13-28-21)15-6-4-3-5-7-15)20(26-22(27)25-17)16-10-8-14(12-23)9-11-16/h8-11,13,15,19-20H,2-7H2,1H3,(H,26,27).
What are the key properties of 4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile?
4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile has a molecular weight of 392.53 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyclohexyl-1,3-thiazol-2-yl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 90825503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).