(2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile

C21H26N6O2S — CID 52947119

IUPAC(2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile
SMILESCC(C)(C)C1=CS/C(=C(\C#N)c2ccnc(NCCCCN3C(=O)CCC3=O)n2)N1
InChIInChI=1S/C21H26N6O2S/c1-21(2,3)16-13-30-19(26-16)14(12-22)15-8-10-24-20(25-15)23-9-4-5-11-27-17(28)6-7-18(27)29/h8,10,13,26H,4-7,9,11H2,1-3H3,(H,23,24,25)/b19-14+
InChIKeyXJQYBBZHVTUTET-XMHGGMMESA-N
MW426.55 g/mol
LogP3.23
Rot. Bonds7

About (2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile

(2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 52947119) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is (2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile
PubChem CID52947119
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name(2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile
SMILESCC(C)(C)C1=CS/C(=C(\C#N)c2ccnc(NCCCCN3C(=O)CCC3=O)n2)N1
InChIInChI=1S/C21H26N6O2S/c1-21(2,3)16-13-30-19(26-16)14(12-22)15-8-10-24-20(25-15)23-9-4-5-11-27-17(28)6-7-18(27)29/h8,10,13,26H,4-7,9,11H2,1-3H3,(H,23,24,25)/b19-14+
InChIKeyXJQYBBZHVTUTET-XMHGGMMESA-N
XLogP3.23
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile (CID 52947119) is (2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile is CC(C)(C)C1=CS/C(=C(\C#N)c2ccnc(NCCCCN3C(=O)CCC3=O)n2)N1.
What is the InChIKey of (2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is XJQYBBZHVTUTET-XMHGGMMESA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-21(2,3)16-13-30-19(26-16)14(12-22)15-8-10-24-20(25-15)23-9-4-5-11-27-17(28)6-7-18(27)29/h8,10,13,26H,4-7,9,11H2,1-3H3,(H,23,24,25)/b19-14+.
What are the key properties of (2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile?
(2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 426.55 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-[4-(2,5-dioxopyrrolidin-1-yl)butylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 52947119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).