3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide

C23H23ClN6O3S — CID 91570463

IUPAC3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide
SMILESCC1(C)C(=O)NC(=O)N1CCNc1ncc(Cc2cccc(C(N)=O)c2)c(-c2ccc(Cl)s2)n1
InChIInChI=1S/C23H23ClN6O3S/c1-23(2)20(32)29-22(33)30(23)9-8-26-21-27-12-15(18(28-21)16-6-7-17(24)34-16)11-13-4-3-5-14(10-13)19(25)31/h3-7,10,12H,8-9,11H2,1-2H3,(H2,25,31)(H,26,27,28)(H,29,32,33)
InChIKeyZWVSCOCJBKZFJI-UHFFFAOYSA-N
MW499.00 g/mol
LogP3.29
Rot. Bonds8

About 3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide

3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide (PubChem CID 91570463) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide
PubChem CID91570463
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide
SMILESCC1(C)C(=O)NC(=O)N1CCNc1ncc(Cc2cccc(C(N)=O)c2)c(-c2ccc(Cl)s2)n1
InChIInChI=1S/C23H23ClN6O3S/c1-23(2)20(32)29-22(33)30(23)9-8-26-21-27-12-15(18(28-21)16-6-7-17(24)34-16)11-13-4-3-5-14(10-13)19(25)31/h3-7,10,12H,8-9,11H2,1-2H3,(H2,25,31)(H,26,27,28)(H,29,32,33)
InChIKeyZWVSCOCJBKZFJI-UHFFFAOYSA-N
XLogP3.29
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide?
The IUPAC name of 3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide (CID 91570463) is 3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide.
What is the SMILES notation for 3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide is CC1(C)C(=O)NC(=O)N1CCNc1ncc(Cc2cccc(C(N)=O)c2)c(-c2ccc(Cl)s2)n1.
What is the InChIKey of 3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide?
The InChIKey is ZWVSCOCJBKZFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-23(2)20(32)29-22(33)30(23)9-8-26-21-27-12-15(18(28-21)16-6-7-17(24)34-16)11-13-4-3-5-14(10-13)19(25)31/h3-7,10,12H,8-9,11H2,1-2H3,(H2,25,31)(H,26,27,28)(H,29,32,33).
What are the key properties of 3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide?
3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide has a molecular weight of 499.00 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide is sourced from PubChem (CID 91570463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).